GENERAL INFO

Title: 000076052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 O 2 S 1
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: -819.429600628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1237 -2.9058 0.0005 2.9085

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0014 -69.6420 -67.8387 0.1837 0.0045 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -819.429582369 Eh
Zero-point correction 0.134250 Eh
Thermal correction to Energy 0.143580 Eh
Thermal correction to Enthalpy 0.144525 Eh
Thermal correction to Gibbs Free Energy 0.098935 Eh
Sum of electronic and zero-point Energies -819.295333 Eh
Sum of electronic and thermal Energies -819.286002 Eh
Sum of electronic and thermal Enthalpies -819.285058 Eh
Sum of electronic and thermal Free Energies -819.330648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1167 2.9060 0.0005 2.9083

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0982 -68.9153 -67.8390 -1.3278 -0.0045 -0.0002

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