GENERAL INFO

Title: 000081854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52672
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: -780.397885514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7069 -1.3209 2.2102 2.6701

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7895 -56.1855 -56.1116 0.4063 -4.7401 -2.1279

JOB |

Energies

Energy Value Units
SCF Done: -780.397858234 Eh
Zero-point correction 0.118782 Eh
Thermal correction to Energy 0.128989 Eh
Thermal correction to Enthalpy 0.129933 Eh
Thermal correction to Gibbs Free Energy 0.079413 Eh
Sum of electronic and zero-point Energies -780.279076 Eh
Sum of electronic and thermal Energies -780.268869 Eh
Sum of electronic and thermal Enthalpies -780.267925 Eh
Sum of electronic and thermal Free Energies -780.318445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7334 0.3797 2.5390 2.6699

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9332 -58.6038 -54.1239 -2.9422 -4.6451 -0.4334

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