GENERAL INFO

Title: 000237573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8O2S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -857.493054304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4126 -0.6719 -0.0002 0.7885

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1870 -68.4135 -74.9620 13.0314 -0.0033 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -857.493054224 Eh
Zero-point correction 0.138142 Eh
Thermal correction to Energy 0.149136 Eh
Thermal correction to Enthalpy 0.150081 Eh
Thermal correction to Gibbs Free Energy 0.100685 Eh
Sum of electronic and zero-point Energies -857.354912 Eh
Sum of electronic and thermal Energies -857.343918 Eh
Sum of electronic and thermal Enthalpies -857.342974 Eh
Sum of electronic and thermal Free Energies -857.392369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4123 -0.6721 -0.0002 0.7885

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4490 -68.4968 -74.9620 13.2739 -0.0030 -0.0026

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