GENERAL INFO

Title: /self_act_st_cycpr/self_act_st_cycpr_sp tri_MECP_s8_cyclopropanone
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3473
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: C9H6OS8
Calculation type: Single point Structure
Method(s): RwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3606.93741767 Eh
Zero-point correction 0.131536 Eh
Thermal correction to Energy 0.149656 Eh
Thermal correction to Enthalpy 0.150600 Eh
Thermal correction to Gibbs Free Energy 0.081908 Eh
Sum of electronic and zero-point Energies -3606.805881 Eh
Sum of electronic and thermal Energies -3606.787762 Eh
Sum of electronic and thermal Enthalpies -3606.786818 Eh
Sum of electronic and thermal Free Energies -3606.855510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.0534 -8.5803 0.8744 24.6139

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3076 -194.2122 -151.2483 -24.8729 0.2374 -3.6561

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