GENERAL INFO

Title: 000137596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 2 N 4
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: -486.154323454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 -0.0009 -4.2073 4.2073

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2259 -83.0769 -56.0462 0.0015 -0.0126 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -486.154323454 Eh
Zero-point correction 0.072177 Eh
Thermal correction to Energy 0.082484 Eh
Thermal correction to Enthalpy 0.083428 Eh
Thermal correction to Gibbs Free Energy 0.036046 Eh
Sum of electronic and zero-point Energies -486.082147 Eh
Sum of electronic and thermal Energies -486.071839 Eh
Sum of electronic and thermal Enthalpies -486.070895 Eh
Sum of electronic and thermal Free Energies -486.118277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0005 4.2073 4.2073

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0769 -74.2259 -56.3023 -0.0001 -0.0001 0.0000

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