GENERAL INFO

Title: 000094041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -819.420815869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4284 1.0341 0.2352 1.7790

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3807 -64.8045 -66.4093 -3.2972 -2.5880 -1.6926

JOB |

Energies

Energy Value Units
SCF Done: -819.420783578 Eh
Zero-point correction 0.134288 Eh
Thermal correction to Energy 0.144579 Eh
Thermal correction to Enthalpy 0.145523 Eh
Thermal correction to Gibbs Free Energy 0.096015 Eh
Sum of electronic and zero-point Energies -819.286495 Eh
Sum of electronic and thermal Energies -819.276205 Eh
Sum of electronic and thermal Enthalpies -819.275261 Eh
Sum of electronic and thermal Free Energies -819.324769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3461 -1.1612 0.0695 1.7791

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9275 -65.5771 -64.7456 4.8862 1.7173 -1.2945

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