GENERAL INFO

Title: 000180978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -568.393686937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9071 -0.0385 -0.6014 5.9378

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9352 -66.9281 -77.9417 -2.8921 -1.1590 -1.6756

JOB |

Energies

Energy Value Units
SCF Done: -568.393670538 Eh
Zero-point correction 0.200634 Eh
Thermal correction to Energy 0.213997 Eh
Thermal correction to Enthalpy 0.214942 Eh
Thermal correction to Gibbs Free Energy 0.159009 Eh
Sum of electronic and zero-point Energies -568.193036 Eh
Sum of electronic and thermal Energies -568.179673 Eh
Sum of electronic and thermal Enthalpies -568.178729 Eh
Sum of electronic and thermal Free Energies -568.234661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7205 1.5689 -0.2645 5.9376

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3993 -67.4647 -77.9364 4.9048 -0.2784 -0.8649

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