GENERAL INFO

Title: 000144369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -972.640881558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7071 2.5901 -0.0844 5.3734

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5232 -76.3721 -98.8726 -10.3784 -0.0847 0.7899

JOB |

Energies

Energy Value Units
SCF Done: -972.640892963 Eh
Zero-point correction 0.165823 Eh
Thermal correction to Energy 0.176774 Eh
Thermal correction to Enthalpy 0.177718 Eh
Thermal correction to Gibbs Free Energy 0.129175 Eh
Sum of electronic and zero-point Energies -972.475070 Eh
Sum of electronic and thermal Energies -972.464119 Eh
Sum of electronic and thermal Enthalpies -972.463175 Eh
Sum of electronic and thermal Free Energies -972.511718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3157 -3.2012 0.0055 5.3734

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5879 -79.7632 -98.8863 11.5924 -0.0188 0.0130

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