GENERAL INFO

Title: 000266158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6O3S
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: -779.078743592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5647 0.0001 -3.6829 5.8652

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9421 -52.1143 -54.0468 0.0001 -6.3285 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -779.078743940 Eh
Zero-point correction 0.097861 Eh
Thermal correction to Energy 0.106185 Eh
Thermal correction to Enthalpy 0.107129 Eh
Thermal correction to Gibbs Free Energy 0.064825 Eh
Sum of electronic and zero-point Energies -778.980883 Eh
Sum of electronic and thermal Energies -778.972559 Eh
Sum of electronic and thermal Enthalpies -778.971615 Eh
Sum of electronic and thermal Free Energies -779.013919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7128 0.0000 3.4916 5.8653

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4080 -52.1141 -53.6602 0.0000 -5.4740 0.0000

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