GENERAL INFO

Title: 000223586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131684
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: -857.484055640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0120 -2.2482 0.2734 4.6070

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8604 -69.3875 -75.0508 -2.5277 0.3406 -0.5548

JOB |

Energies

Energy Value Units
SCF Done: -857.484042344 Eh
Zero-point correction 0.138281 Eh
Thermal correction to Energy 0.149029 Eh
Thermal correction to Enthalpy 0.149973 Eh
Thermal correction to Gibbs Free Energy 0.101060 Eh
Sum of electronic and zero-point Energies -857.345761 Eh
Sum of electronic and thermal Energies -857.335014 Eh
Sum of electronic and thermal Enthalpies -857.334070 Eh
Sum of electronic and thermal Free Energies -857.382982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8474 -2.5343 0.0133 4.6071

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8227 -69.8292 -75.1054 2.9666 -0.0059 -0.0231

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