GENERAL INFO

Title: 000140474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -668.177458170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6395 1.6900 2.1630 3.8081

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1045 -48.9429 -49.1851 -3.9212 2.6008 -1.1865

JOB |

Energies

Energy Value Units
SCF Done: -668.177508216 Eh
Zero-point correction 0.120944 Eh
Thermal correction to Energy 0.127931 Eh
Thermal correction to Enthalpy 0.128875 Eh
Thermal correction to Gibbs Free Energy 0.089460 Eh
Sum of electronic and zero-point Energies -668.056564 Eh
Sum of electronic and thermal Energies -668.049577 Eh
Sum of electronic and thermal Enthalpies -668.048633 Eh
Sum of electronic and thermal Free Energies -668.088048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0259 2.4101 2.1427 3.8084

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3357 -47.0132 -49.0711 -1.2539 3.0101 -1.4870

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