GENERAL INFO

Title: 000028302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23142
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: -432.168142470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6395 -2.7339 -0.0001 7.1803

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1605 -63.6880 -56.7215 3.5690 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -432.168143393 Eh
Zero-point correction 0.083053 Eh
Thermal correction to Energy 0.091018 Eh
Thermal correction to Enthalpy 0.091962 Eh
Thermal correction to Gibbs Free Energy 0.049869 Eh
Sum of electronic and zero-point Energies -432.085090 Eh
Sum of electronic and thermal Energies -432.077125 Eh
Sum of electronic and thermal Enthalpies -432.076181 Eh
Sum of electronic and thermal Free Energies -432.118275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7133 2.5470 0.0001 7.1803

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7494 -63.9417 -56.7215 -3.2120 0.0000 -0.0001

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