GENERAL INFO

Title: 000074426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42158
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: -930.289180680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0133 -0.2746 -2.0316 6.3531

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0109 -68.3938 -74.2205 -1.8577 -7.8397 1.3757

JOB |

Energies

Energy Value Units
SCF Done: -930.289183785 Eh
Zero-point correction 0.110904 Eh
Thermal correction to Energy 0.122437 Eh
Thermal correction to Enthalpy 0.123381 Eh
Thermal correction to Gibbs Free Energy 0.071496 Eh
Sum of electronic and zero-point Energies -930.178280 Eh
Sum of electronic and thermal Energies -930.166747 Eh
Sum of electronic and thermal Enthalpies -930.165803 Eh
Sum of electronic and thermal Free Energies -930.217688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1090 -0.2900 1.7211 6.3534

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3687 -68.4997 -73.1234 1.5727 -6.7288 -1.5204

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