GENERAL INFO

Title: 000019498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -857.497975223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6647 -0.8203 1.8271 2.6044

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8638 -69.1079 -73.9858 -7.9662 3.3382 -2.2669

JOB |

Energies

Energy Value Units
SCF Done: -857.497919148 Eh
Zero-point correction 0.140321 Eh
Thermal correction to Energy 0.151125 Eh
Thermal correction to Enthalpy 0.152069 Eh
Thermal correction to Gibbs Free Energy 0.102828 Eh
Sum of electronic and zero-point Energies -857.357598 Eh
Sum of electronic and thermal Energies -857.346795 Eh
Sum of electronic and thermal Enthalpies -857.345850 Eh
Sum of electronic and thermal Free Energies -857.395091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1419 -1.5399 2.0951 2.6039

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2815 -71.5898 -74.6785 7.3291 1.5202 1.1834

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