GENERAL INFO

Title: 000245975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C2H4N4
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: -297.186252824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2590 -0.9692 0.0005 2.4581

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.5432 -41.3068 -34.8450 -5.3511 -0.0022 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -297.186250906 Eh
Zero-point correction 0.072165 Eh
Thermal correction to Energy 0.077304 Eh
Thermal correction to Enthalpy 0.078248 Eh
Thermal correction to Gibbs Free Energy 0.044024 Eh
Sum of electronic and zero-point Energies -297.114086 Eh
Sum of electronic and thermal Energies -297.108947 Eh
Sum of electronic and thermal Enthalpies -297.108003 Eh
Sum of electronic and thermal Free Energies -297.142227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1824 -1.1310 -0.0005 2.4581

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.0813 -42.0777 -34.8450 4.2175 -0.0025 0.0000

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