GENERAL INFO

Title: 000001128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -630.052379568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3077 -0.2247 2.6697 5.0729

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1887 -40.4891 -45.9183 0.2600 -5.0018 0.5477

JOB |

Energies

Energy Value Units
SCF Done: -630.052383034 Eh
Zero-point correction 0.113911 Eh
Thermal correction to Energy 0.120509 Eh
Thermal correction to Enthalpy 0.121453 Eh
Thermal correction to Gibbs Free Energy 0.083258 Eh
Sum of electronic and zero-point Energies -629.938472 Eh
Sum of electronic and thermal Energies -629.931874 Eh
Sum of electronic and thermal Enthalpies -629.930930 Eh
Sum of electronic and thermal Free Energies -629.969125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4232 0.1945 -2.4760 5.0728

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3399 -40.5010 -45.4881 -0.1580 4.4123 0.5481

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