GENERAL INFO

Title: 000261540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8O4S
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: -1159.83936217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3827 2.5988 0.9833 6.0575

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3605 -88.5893 -112.4765 -3.6232 -4.1543 -6.7005

JOB |

Energies

Energy Value Units
SCF Done: -1159.83939925 Eh
Zero-point correction 0.170696 Eh
Thermal correction to Energy 0.185142 Eh
Thermal correction to Enthalpy 0.186087 Eh
Thermal correction to Gibbs Free Energy 0.129021 Eh
Sum of electronic and zero-point Energies -1159.668703 Eh
Sum of electronic and thermal Energies -1159.654257 Eh
Sum of electronic and thermal Enthalpies -1159.653313 Eh
Sum of electronic and thermal Free Energies -1159.710378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4808 2.3093 1.1495 6.0575

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8038 -87.5392 -113.2073 -1.4459 -4.3435 -5.4725

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