GENERAL INFO

Title: 000142620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -375.711903153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2441 1.7918 -1.2575 7.5676

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7126 -38.7099 -49.6304 2.4034 -0.3974 1.2231

JOB |

Energies

Energy Value Units
SCF Done: -375.711897853 Eh
Zero-point correction 0.128270 Eh
Thermal correction to Energy 0.135971 Eh
Thermal correction to Enthalpy 0.136916 Eh
Thermal correction to Gibbs Free Energy 0.095994 Eh
Sum of electronic and zero-point Energies -375.583628 Eh
Sum of electronic and thermal Energies -375.575926 Eh
Sum of electronic and thermal Enthalpies -375.574982 Eh
Sum of electronic and thermal Free Energies -375.615904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2018 1.8081 -1.4605 7.5675

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7131 -38.8255 -49.7715 3.1777 -0.8653 0.6331

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