GENERAL INFO

Title: 000072139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 O 3 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: -892.194864294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8837 0.1532 0.0001 3.8867

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3293 -59.9660 -72.0416 8.3563 0.0001 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -892.194847759 Eh
Zero-point correction 0.095150 Eh
Thermal correction to Energy 0.104011 Eh
Thermal correction to Enthalpy 0.104955 Eh
Thermal correction to Gibbs Free Energy 0.061046 Eh
Sum of electronic and zero-point Energies -892.099698 Eh
Sum of electronic and thermal Energies -892.090836 Eh
Sum of electronic and thermal Enthalpies -892.089892 Eh
Sum of electronic and thermal Free Energies -892.133802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8566 0.4841 -0.0001 3.8869

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2351 -61.6528 -72.0410 -10.5041 -0.0001 0.0009

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