GENERAL INFO

Title: 000081973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -413.746187570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4057 -0.8142 -0.0830 7.4508

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5967 -53.3416 -51.3524 -0.6417 -0.2070 -0.1411

JOB |

Energies

Energy Value Units
SCF Done: -413.746189788 Eh
Zero-point correction 0.136783 Eh
Thermal correction to Energy 0.143799 Eh
Thermal correction to Enthalpy 0.144743 Eh
Thermal correction to Gibbs Free Energy 0.105249 Eh
Sum of electronic and zero-point Energies -413.609406 Eh
Sum of electronic and thermal Energies -413.602391 Eh
Sum of electronic and thermal Enthalpies -413.601447 Eh
Sum of electronic and thermal Free Energies -413.640941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4054 -0.8203 0.0095 7.4507

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3128 -53.3623 -51.3474 0.8258 -0.0561 0.1147

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