GENERAL INFO

Title: 000004765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 O 4 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: -930.303658788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5161 -1.6328 -1.3868 4.9985

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6875 -67.8407 -76.1356 8.2342 -8.1559 -0.3148

JOB |

Energies

Energy Value Units
SCF Done: -930.303640688 Eh
Zero-point correction 0.112036 Eh
Thermal correction to Energy 0.123159 Eh
Thermal correction to Enthalpy 0.124103 Eh
Thermal correction to Gibbs Free Energy 0.074671 Eh
Sum of electronic and zero-point Energies -930.191605 Eh
Sum of electronic and thermal Energies -930.180482 Eh
Sum of electronic and thermal Enthalpies -930.179537 Eh
Sum of electronic and thermal Free Energies -930.228969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5382 1.5044 1.4584 4.9985

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6508 -68.3099 -76.6041 -8.5394 7.9385 -0.0095

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