GENERAL INFO

Title: 000006113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 O 3 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: -742.191232672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2966 3.3611 0.0013 3.6026

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2059 -50.2651 -56.7046 9.7378 0.0031 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -742.191232913 Eh
Zero-point correction 0.112556 Eh
Thermal correction to Energy 0.122477 Eh
Thermal correction to Enthalpy 0.123421 Eh
Thermal correction to Gibbs Free Energy 0.075455 Eh
Sum of electronic and zero-point Energies -742.078677 Eh
Sum of electronic and thermal Energies -742.068756 Eh
Sum of electronic and thermal Enthalpies -742.067812 Eh
Sum of electronic and thermal Free Energies -742.115778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3046 3.3580 -0.0003 3.6025

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9352 -50.1662 -56.7046 -9.3386 0.0004 -0.0004

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