GENERAL INFO

Title: 000138045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -706.232642857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7814 1.7183 -0.2261 3.2772

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0401 -59.4974 -55.1538 8.5331 1.2013 0.4901

JOB |

Energies

Energy Value Units
SCF Done: -706.232641269 Eh
Zero-point correction 0.124095 Eh
Thermal correction to Energy 0.132747 Eh
Thermal correction to Enthalpy 0.133691 Eh
Thermal correction to Gibbs Free Energy 0.090449 Eh
Sum of electronic and zero-point Energies -706.108547 Eh
Sum of electronic and thermal Energies -706.099894 Eh
Sum of electronic and thermal Enthalpies -706.098950 Eh
Sum of electronic and thermal Free Energies -706.142192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8332 -1.6179 0.3099 3.2773

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1105 -59.6155 -55.1592 -9.5909 -0.9698 0.7892

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