GENERAL INFO

Title: 000265457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N5S
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: -1134.59214079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9136 1.6396 0.1281 3.3457

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9992 -112.1158 -107.0261 12.4265 0.2776 3.2067

JOB |

Energies

Energy Value Units
SCF Done: -1134.59213941 Eh
Zero-point correction 0.215550 Eh
Thermal correction to Energy 0.231081 Eh
Thermal correction to Enthalpy 0.232025 Eh
Thermal correction to Gibbs Free Energy 0.169602 Eh
Sum of electronic and zero-point Energies -1134.376590 Eh
Sum of electronic and thermal Energies -1134.361059 Eh
Sum of electronic and thermal Enthalpies -1134.360115 Eh
Sum of electronic and thermal Free Energies -1134.422537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9083 -1.6447 -0.1715 3.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1895 -112.3021 -106.8833 -12.3744 -0.6101 3.1142

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