GENERAL INFO

Title: 000084829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62804
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: -777.332831463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0757 0.0055 -0.3739 7.0856

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5432 -57.2536 -70.0997 -0.0290 -0.4425 0.0519

JOB |

Energies

Energy Value Units
SCF Done: -777.332824105 Eh
Zero-point correction 0.115768 Eh
Thermal correction to Energy 0.125051 Eh
Thermal correction to Enthalpy 0.125995 Eh
Thermal correction to Gibbs Free Energy 0.080007 Eh
Sum of electronic and zero-point Energies -777.217056 Eh
Sum of electronic and thermal Energies -777.207773 Eh
Sum of electronic and thermal Enthalpies -777.206829 Eh
Sum of electronic and thermal Free Energies -777.252817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0854 -0.0065 -0.0188 7.0854

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4522 -57.2532 -70.1332 -0.0131 -0.0953 0.0042

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