GENERAL INFO

Title: 000295842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186735
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: -491.094163886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2482 -0.8864 0.6801 2.5105

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4043 -60.0360 -66.4394 6.0577 1.9938 -0.9641

JOB |

Energies

Energy Value Units
SCF Done: -491.094164201 Eh
Zero-point correction 0.168976 Eh
Thermal correction to Energy 0.179594 Eh
Thermal correction to Enthalpy 0.180538 Eh
Thermal correction to Gibbs Free Energy 0.131606 Eh
Sum of electronic and zero-point Energies -490.925188 Eh
Sum of electronic and thermal Energies -490.914570 Eh
Sum of electronic and thermal Enthalpies -490.913626 Eh
Sum of electronic and thermal Free Energies -490.962558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2345 -1.0963 -0.3280 2.5104

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8892 -60.3929 -66.9370 -5.5142 2.5754 0.0258

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