GENERAL INFO

Title: 000193286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 N 2 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: -1006.85789790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9875 0.9012 0.0005 3.1204

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0525 -96.1558 -105.7646 9.5717 0.0001 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -1006.85790257 Eh
Zero-point correction 0.175072 Eh
Thermal correction to Energy 0.186290 Eh
Thermal correction to Enthalpy 0.187234 Eh
Thermal correction to Gibbs Free Energy 0.137533 Eh
Sum of electronic and zero-point Energies -1006.682830 Eh
Sum of electronic and thermal Energies -1006.671613 Eh
Sum of electronic and thermal Enthalpies -1006.670668 Eh
Sum of electronic and thermal Free Energies -1006.720370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9925 -0.8843 0.0005 3.1204

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4349 -96.3447 -105.7646 10.1825 -0.0001 0.0016

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