GENERAL INFO

Title: 000083313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -822.777888538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5391 -1.2098 2.9594 4.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7805 -66.4419 -75.7655 -4.1852 8.2777 3.4022

JOB |

Energies

Energy Value Units
SCF Done: -822.777887688 Eh
Zero-point correction 0.185736 Eh
Thermal correction to Energy 0.197202 Eh
Thermal correction to Enthalpy 0.198146 Eh
Thermal correction to Gibbs Free Energy 0.146252 Eh
Sum of electronic and zero-point Energies -822.592151 Eh
Sum of electronic and thermal Energies -822.580686 Eh
Sum of electronic and thermal Enthalpies -822.579742 Eh
Sum of electronic and thermal Free Energies -822.631636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5645 -0.8147 3.0701 4.0824

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5198 -66.2384 -75.5553 1.1253 -8.2093 3.1005

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