GENERAL INFO

Title: 000081697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -818.234174366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0833 -0.1298 -0.3120 4.0972

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5215 -58.4889 -69.6360 7.1960 0.0738 3.6288

JOB |

Energies

Energy Value Units
SCF Done: -818.234175913 Eh
Zero-point correction 0.110171 Eh
Thermal correction to Energy 0.119413 Eh
Thermal correction to Enthalpy 0.120358 Eh
Thermal correction to Gibbs Free Energy 0.075042 Eh
Sum of electronic and zero-point Energies -818.124005 Eh
Sum of electronic and thermal Energies -818.114763 Eh
Sum of electronic and thermal Enthalpies -818.113818 Eh
Sum of electronic and thermal Free Energies -818.159134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9848 -0.8433 -0.4449 4.0973

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4945 -62.0355 -69.4071 6.1198 -1.5768 -3.9959

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