GENERAL INFO

Title: 000263016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167977
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: -1134.61086574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6241 1.3689 0.0028 2.1240

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4925 -118.9394 -104.8278 -2.5776 -0.0129 0.0162

JOB |

Energies

Energy Value Units
SCF Done: -1134.61086585 Eh
Zero-point correction 0.216121 Eh
Thermal correction to Energy 0.231650 Eh
Thermal correction to Enthalpy 0.232594 Eh
Thermal correction to Gibbs Free Energy 0.170002 Eh
Sum of electronic and zero-point Energies -1134.394744 Eh
Sum of electronic and thermal Energies -1134.379216 Eh
Sum of electronic and thermal Enthalpies -1134.378271 Eh
Sum of electronic and thermal Free Energies -1134.440863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6239 1.3691 0.0040 2.1240

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5296 -118.8497 -104.8278 -2.6207 -0.0148 0.0034

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