GENERAL INFO

Title: 000284156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8O2S
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: -895.543760584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4293 -1.2952 1.4183 2.3941

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7269 -76.2295 -76.2076 -4.6987 4.2604 -6.2016

JOB |

Energies

Energy Value Units
SCF Done: -895.543765218 Eh
Zero-point correction 0.144238 Eh
Thermal correction to Energy 0.155246 Eh
Thermal correction to Enthalpy 0.156190 Eh
Thermal correction to Gibbs Free Energy 0.106361 Eh
Sum of electronic and zero-point Energies -895.399527 Eh
Sum of electronic and thermal Energies -895.388519 Eh
Sum of electronic and thermal Enthalpies -895.387575 Eh
Sum of electronic and thermal Free Energies -895.437404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6006 -1.7808 0.0079 2.3944

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0113 -68.0757 -82.4302 5.5118 -0.0378 0.0482

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