GENERAL INFO

Title: 000137617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 O 1 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: -551.559078039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5904 0.1057 1.6799 2.3157

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.4144 -30.5721 -31.4125 1.1784 3.8959 -0.1997

JOB |

Energies

Energy Value Units
SCF Done: -551.559059966 Eh
Zero-point correction 0.054907 Eh
Thermal correction to Energy 0.060373 Eh
Thermal correction to Enthalpy 0.061317 Eh
Thermal correction to Gibbs Free Energy 0.026303 Eh
Sum of electronic and zero-point Energies -551.504153 Eh
Sum of electronic and thermal Energies -551.498687 Eh
Sum of electronic and thermal Enthalpies -551.497743 Eh
Sum of electronic and thermal Free Energies -551.532757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5644 0.4361 1.6508 2.3158

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.5855 -30.4498 -31.3499 0.1206 -3.5887 0.1043

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