GENERAL INFO

Title: 000283807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6O3S
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: -931.250567020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0456 -4.1089 0.0553 6.5072

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6746 -66.3510 -86.5136 10.0235 -0.0551 -0.2819

JOB |

Energies

Energy Value Units
SCF Done: -931.250565928 Eh
Zero-point correction 0.120606 Eh
Thermal correction to Energy 0.130289 Eh
Thermal correction to Enthalpy 0.131233 Eh
Thermal correction to Gibbs Free Energy 0.085502 Eh
Sum of electronic and zero-point Energies -931.129960 Eh
Sum of electronic and thermal Energies -931.120277 Eh
Sum of electronic and thermal Enthalpies -931.119333 Eh
Sum of electronic and thermal Free Energies -931.165064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1275 4.0066 -0.0004 6.5072

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5914 -65.6411 -86.5178 8.1894 -0.0009 -0.0014

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