GENERAL INFO

Title: 000143827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 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: -297.149610059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0470 -20.7849 -37.5773 -1.2295 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -297.149622205 Eh
Zero-point correction 0.072377 Eh
Thermal correction to Energy 0.077180 Eh
Thermal correction to Enthalpy 0.078124 Eh
Thermal correction to Gibbs Free Energy 0.044455 Eh
Sum of electronic and zero-point Energies -297.077245 Eh
Sum of electronic and thermal Energies -297.072443 Eh
Sum of electronic and thermal Enthalpies -297.071498 Eh
Sum of electronic and thermal Free Energies -297.105167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.4804 -40.3514 -37.5777 5.8899 -0.0001 0.0000

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