GENERAL INFO

Title: 000053175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -777.332579460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5554 0.9324 -0.2100 5.6370

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7154 -55.0930 -70.0648 -6.4999 -0.3059 0.9955

JOB |

Energies

Energy Value Units
SCF Done: -777.332582372 Eh
Zero-point correction 0.115940 Eh
Thermal correction to Energy 0.125174 Eh
Thermal correction to Enthalpy 0.126118 Eh
Thermal correction to Gibbs Free Energy 0.080186 Eh
Sum of electronic and zero-point Energies -777.216643 Eh
Sum of electronic and thermal Energies -777.207408 Eh
Sum of electronic and thermal Enthalpies -777.206464 Eh
Sum of electronic and thermal Free Energies -777.252396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5106 -1.1864 0.0014 5.6369

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8448 -54.6199 -70.1448 -5.9655 -0.0126 -0.0118

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