GENERAL INFO

Title: 000137898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -627.726081750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7058 1.8082 -0.0002 5.0413

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3117 -41.0940 -43.1613 0.5605 -0.0013 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -627.726073860 Eh
Zero-point correction 0.069344 Eh
Thermal correction to Energy 0.074708 Eh
Thermal correction to Enthalpy 0.075653 Eh
Thermal correction to Gibbs Free Energy 0.040101 Eh
Sum of electronic and zero-point Energies -627.656730 Eh
Sum of electronic and thermal Energies -627.651365 Eh
Sum of electronic and thermal Enthalpies -627.650421 Eh
Sum of electronic and thermal Free Energies -627.685972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5079 2.2569 0.0003 5.0413

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7648 -40.0808 -43.1609 0.2314 -0.0009 -0.0004

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