GENERAL INFO

Title: 000276228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N4
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: -491.078210467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7016 0.7456 -0.0007 4.7604

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2339 -56.4541 -67.3165 13.5995 0.0005 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -491.078208043 Eh
Zero-point correction 0.167228 Eh
Thermal correction to Energy 0.178671 Eh
Thermal correction to Enthalpy 0.179615 Eh
Thermal correction to Gibbs Free Energy 0.130011 Eh
Sum of electronic and zero-point Energies -490.910980 Eh
Sum of electronic and thermal Energies -490.899537 Eh
Sum of electronic and thermal Enthalpies -490.898593 Eh
Sum of electronic and thermal Free Energies -490.948197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6579 0.9826 0.0007 4.7604

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3535 -57.9540 -67.3162 -14.8666 0.0003 -0.0038

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