GENERAL INFO

Title: 000008706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8527
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: -777.337388216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0416 0.6756 -0.0003 2.1505

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3259 -62.6125 -70.6820 0.0226 0.0042 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -777.337370373 Eh
Zero-point correction 0.116677 Eh
Thermal correction to Energy 0.124863 Eh
Thermal correction to Enthalpy 0.125807 Eh
Thermal correction to Gibbs Free Energy 0.083843 Eh
Sum of electronic and zero-point Energies -777.220693 Eh
Sum of electronic and thermal Energies -777.212507 Eh
Sum of electronic and thermal Enthalpies -777.211563 Eh
Sum of electronic and thermal Free Energies -777.253528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0836 0.5322 -0.0003 2.1505

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3810 -62.7001 -70.6821 1.9147 0.0036 0.0002

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