GENERAL INFO

Title: /self_act_st_cycpr/self_act_st_cycpr_sp sing_MECP_s8_cyclopropanone
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3474
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: C9H6OS8
Calculation type: Single point Structure
Method(s): UwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3606.93745547 Eh
Zero-point correction 0.129711 Eh
Thermal correction to Energy 0.150151 Eh
Thermal correction to Enthalpy 0.151095 Eh
Thermal correction to Gibbs Free Energy 0.074030 Eh
Sum of electronic and zero-point Energies -3606.807745 Eh
Sum of electronic and thermal Energies -3606.787305 Eh
Sum of electronic and thermal Enthalpies -3606.786361 Eh
Sum of electronic and thermal Free Energies -3606.863426 Eh

Spin

S^2

S**2 before annihilation = 2.0221

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5244 -0.4065 0.1439 4.5449

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3130 -168.4837 -157.2040 1.5972 1.0401 1.7359

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