GENERAL INFO

Title: 000020481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -780.313618845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5486 -2.3696 -2.8308 5.8582

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3165 -55.9085 -53.6401 0.5972 4.4633 -1.1927

JOB |

Energies

Energy Value Units
SCF Done: -780.313624050 Eh
Zero-point correction 0.120650 Eh
Thermal correction to Energy 0.129589 Eh
Thermal correction to Enthalpy 0.130533 Eh
Thermal correction to Gibbs Free Energy 0.087021 Eh
Sum of electronic and zero-point Energies -780.192974 Eh
Sum of electronic and thermal Energies -780.184035 Eh
Sum of electronic and thermal Enthalpies -780.183091 Eh
Sum of electronic and thermal Free Energies -780.226603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5143 2.3392 2.9098 5.8582

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7333 -55.6730 -54.0826 0.0313 -4.3368 -1.1164

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