GENERAL INFO

Title: 000147159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78227
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: -819.428985886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0694 -1.5178 -0.7984 1.7164

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6058 -60.5758 -69.1591 11.2601 -3.7097 0.3796

JOB |

Energies

Energy Value Units
SCF Done: -819.428954228 Eh
Zero-point correction 0.131270 Eh
Thermal correction to Energy 0.141774 Eh
Thermal correction to Enthalpy 0.142718 Eh
Thermal correction to Gibbs Free Energy 0.095875 Eh
Sum of electronic and zero-point Energies -819.297684 Eh
Sum of electronic and thermal Energies -819.287180 Eh
Sum of electronic and thermal Enthalpies -819.286236 Eh
Sum of electronic and thermal Free Energies -819.333079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1167 -1.5085 0.8100 1.7162

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2773 -58.2976 -69.2074 -11.2084 -3.3698 0.0218

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