GENERAL INFO

Title: 000297118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5N3S
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: -793.322196860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8510 -7.3457 -0.0004 7.8796

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4099 -65.8392 -68.7619 -3.1488 -0.0012 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -793.322210155 Eh
Zero-point correction 0.103707 Eh
Thermal correction to Energy 0.111923 Eh
Thermal correction to Enthalpy 0.112867 Eh
Thermal correction to Gibbs Free Energy 0.070781 Eh
Sum of electronic and zero-point Energies -793.218503 Eh
Sum of electronic and thermal Energies -793.210288 Eh
Sum of electronic and thermal Enthalpies -793.209343 Eh
Sum of electronic and thermal Free Energies -793.251429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9155 7.6430 -0.0004 7.8794

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6080 -64.3358 -68.7626 -2.8080 0.0008 0.0001

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