GENERAL INFO

Title: 000082515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -893.219316196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7964 3.3991 -0.0110 5.8787

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5897 -62.3974 -79.0783 -5.8704 0.0271 -0.0093

JOB |

Energies

Energy Value Units
SCF Done: -893.219312717 Eh
Zero-point correction 0.115206 Eh
Thermal correction to Energy 0.124160 Eh
Thermal correction to Enthalpy 0.125104 Eh
Thermal correction to Gibbs Free Energy 0.081148 Eh
Sum of electronic and zero-point Energies -893.104107 Eh
Sum of electronic and thermal Energies -893.095153 Eh
Sum of electronic and thermal Enthalpies -893.094209 Eh
Sum of electronic and thermal Free Energies -893.138165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7699 3.4362 -0.0126 5.8787

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3357 -62.5161 -79.0783 -4.8751 0.0250 -0.0217

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