GENERAL INFO

Title: 000087512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -815.337830780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8252 0.9816 0.1987 4.9280

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0995 -63.7778 -74.5023 1.0699 0.0560 -1.3657

JOB |

Energies

Energy Value Units
SCF Done: -815.337825705 Eh
Zero-point correction 0.120656 Eh
Thermal correction to Energy 0.129537 Eh
Thermal correction to Enthalpy 0.130481 Eh
Thermal correction to Gibbs Free Energy 0.085442 Eh
Sum of electronic and zero-point Energies -815.217170 Eh
Sum of electronic and thermal Energies -815.208288 Eh
Sum of electronic and thermal Enthalpies -815.207344 Eh
Sum of electronic and thermal Free Energies -815.252384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8739 0.7099 0.1609 4.9280

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0909 -63.5101 -74.4883 -0.5787 0.0429 -1.3725

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