GENERAL INFO

Title: 000006213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 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: -627.802336073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 5.6713 -0.0062 5.6713

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1271 -39.9162 -46.4703 -0.0006 -0.0005 -0.0071

JOB |

Energies

Energy Value Units
SCF Done: -627.802336076 Eh
Zero-point correction 0.080488 Eh
Thermal correction to Energy 0.087717 Eh
Thermal correction to Enthalpy 0.088662 Eh
Thermal correction to Gibbs Free Energy 0.049854 Eh
Sum of electronic and zero-point Energies -627.721848 Eh
Sum of electronic and thermal Energies -627.714619 Eh
Sum of electronic and thermal Enthalpies -627.713674 Eh
Sum of electronic and thermal Free Energies -627.752482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -5.6713 -0.0006 5.6713

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1271 -40.0667 -46.4703 0.0000 0.0000 0.0006

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