GENERAL INFO

Title: 000021716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 O 2 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: -780.154278897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8875 2.0565 0.0002 3.5450

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8930 -54.4112 -61.8749 -13.7997 0.0004 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -780.154257266 Eh
Zero-point correction 0.105188 Eh
Thermal correction to Energy 0.114220 Eh
Thermal correction to Enthalpy 0.115164 Eh
Thermal correction to Gibbs Free Energy 0.070527 Eh
Sum of electronic and zero-point Energies -780.049069 Eh
Sum of electronic and thermal Energies -780.040038 Eh
Sum of electronic and thermal Enthalpies -780.039094 Eh
Sum of electronic and thermal Free Energies -780.083730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1702 -1.5859 0.0002 3.5448

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5325 -50.6418 -61.8746 -13.5163 -0.0003 0.0015

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