GENERAL INFO

Title: 000014497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 O 2 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: -703.887036720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9531 0.5608 -0.0004 6.9757

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2999 -41.6375 -57.3817 -0.1167 0.3215 -1.7219

JOB |

Energies

Energy Value Units
SCF Done: -703.887007226 Eh
Zero-point correction 0.093531 Eh
Thermal correction to Energy 0.100983 Eh
Thermal correction to Enthalpy 0.101927 Eh
Thermal correction to Gibbs Free Energy 0.060619 Eh
Sum of electronic and zero-point Energies -703.793476 Eh
Sum of electronic and thermal Energies -703.786025 Eh
Sum of electronic and thermal Enthalpies -703.785080 Eh
Sum of electronic and thermal Free Energies -703.826388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9721 -0.2288 -0.0284 6.9759

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8414 -41.5092 -57.5622 -0.5768 -0.0128 -0.0569

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