GENERAL INFO

Title: 000024248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 N 3 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: -1062.09214886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7176 -0.0027 0.2629 3.7269

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6558 -110.2957 -93.4477 0.0078 -2.3842 -0.2740

JOB |

Energies

Energy Value Units
SCF Done: -1062.09214889 Eh
Zero-point correction 0.187388 Eh
Thermal correction to Energy 0.201790 Eh
Thermal correction to Enthalpy 0.202734 Eh
Thermal correction to Gibbs Free Energy 0.142687 Eh
Sum of electronic and zero-point Energies -1061.904761 Eh
Sum of electronic and thermal Energies -1061.890359 Eh
Sum of electronic and thermal Enthalpies -1061.889415 Eh
Sum of electronic and thermal Free Energies -1061.949462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7182 0.2542 0.0037 3.7269

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5745 -93.4359 -110.3002 2.2280 0.0313 -0.0099

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