GENERAL INFO

Title: 000075835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 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: -738.018237897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8773 -2.5751 -0.7719 6.4629

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4640 -55.5812 -61.3774 -6.6754 -0.4971 0.5022

JOB |

Energies

Energy Value Units
SCF Done: -738.018232224 Eh
Zero-point correction 0.085518 Eh
Thermal correction to Energy 0.093504 Eh
Thermal correction to Enthalpy 0.094448 Eh
Thermal correction to Gibbs Free Energy 0.051471 Eh
Sum of electronic and zero-point Energies -737.932714 Eh
Sum of electronic and thermal Energies -737.924728 Eh
Sum of electronic and thermal Enthalpies -737.923784 Eh
Sum of electronic and thermal Free Energies -737.966761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9093 -2.6170 0.0011 6.4629

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1508 -56.2497 -61.4642 7.0130 0.0186 -0.0069

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