GENERAL INFO

Title: 000140423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 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: -897.720599290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4311 -1.2400 0.0002 3.6483

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3683 -79.3784 -86.8022 -13.1805 0.0004 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -897.720601563 Eh
Zero-point correction 0.175872 Eh
Thermal correction to Energy 0.187831 Eh
Thermal correction to Enthalpy 0.188775 Eh
Thermal correction to Gibbs Free Energy 0.137687 Eh
Sum of electronic and zero-point Energies -897.544729 Eh
Sum of electronic and thermal Energies -897.532771 Eh
Sum of electronic and thermal Enthalpies -897.531827 Eh
Sum of electronic and thermal Free Energies -897.582914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4684 -1.1317 -0.0002 3.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2347 -78.9808 -86.8023 13.8844 0.0009 -0.0008

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