GENERAL INFO

Title: 000074211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42463
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: -432.169735794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3624 1.5658 0.0000 4.6349

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9707 -58.0905 -56.6798 4.9569 -0.0005 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -432.169741198 Eh
Zero-point correction 0.083183 Eh
Thermal correction to Energy 0.091148 Eh
Thermal correction to Enthalpy 0.092092 Eh
Thermal correction to Gibbs Free Energy 0.050019 Eh
Sum of electronic and zero-point Energies -432.086558 Eh
Sum of electronic and thermal Energies -432.078593 Eh
Sum of electronic and thermal Enthalpies -432.077649 Eh
Sum of electronic and thermal Free Energies -432.119723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4016 1.4518 0.0000 4.6349

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1477 -58.3753 -56.6798 5.1841 -0.0005 0.0002

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