GENERAL INFO

Title: 000070956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 N 3
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: -432.172622547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.2682 0.0000 1.2682

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2076 -61.0114 -56.6547 -0.0006 -0.0009 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -432.172622546 Eh
Zero-point correction 0.083273 Eh
Thermal correction to Energy 0.091241 Eh
Thermal correction to Enthalpy 0.092185 Eh
Thermal correction to Gibbs Free Energy 0.050047 Eh
Sum of electronic and zero-point Energies -432.089350 Eh
Sum of electronic and thermal Energies -432.081381 Eh
Sum of electronic and thermal Enthalpies -432.080437 Eh
Sum of electronic and thermal Free Energies -432.122576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.2682 0.0000 1.2682

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2076 -61.0778 -56.6547 -0.0001 -0.0009 -0.0001

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