GENERAL INFO

Title: 000068135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 O 1 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: -665.760248944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9545 1.2068 0.0003 3.1915

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2405 -40.2413 -50.2522 5.5690 0.0004 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -665.760253139 Eh
Zero-point correction 0.074335 Eh
Thermal correction to Energy 0.080472 Eh
Thermal correction to Enthalpy 0.081416 Eh
Thermal correction to Gibbs Free Energy 0.043788 Eh
Sum of electronic and zero-point Energies -665.685918 Eh
Sum of electronic and thermal Energies -665.679781 Eh
Sum of electronic and thermal Enthalpies -665.678837 Eh
Sum of electronic and thermal Free Energies -665.716466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0244 -1.0195 -0.0003 3.1916

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8056 -39.7385 -50.2523 -5.1124 -0.0004 -0.0003

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