GENERAL INFO

Title: 000211183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H2N4
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: -486.171315653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0763 0.0119 0.2605 0.2718

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2601 -73.1190 -67.7339 -0.0360 -0.6680 0.2675

JOB |

Energies

Energy Value Units
SCF Done: -486.171313157 Eh
Zero-point correction 0.072480 Eh
Thermal correction to Energy 0.083123 Eh
Thermal correction to Enthalpy 0.084067 Eh
Thermal correction to Gibbs Free Energy 0.034541 Eh
Sum of electronic and zero-point Energies -486.098833 Eh
Sum of electronic and thermal Energies -486.088191 Eh
Sum of electronic and thermal Enthalpies -486.087246 Eh
Sum of electronic and thermal Free Energies -486.136772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0708 -0.2600 0.0350 0.2717

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2293 -67.8520 -73.0314 0.9825 -0.1359 -0.7302

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