GENERAL INFO

Title: 000140124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73941
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: -297.175281639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7338 -1.4849 0.4662 3.1457

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4046 -40.3239 -35.1060 4.9918 -1.1331 1.6555

JOB |

Energies

Energy Value Units
SCF Done: -297.175276019 Eh
Zero-point correction 0.072105 Eh
Thermal correction to Energy 0.077317 Eh
Thermal correction to Enthalpy 0.078261 Eh
Thermal correction to Gibbs Free Energy 0.043299 Eh
Sum of electronic and zero-point Energies -297.103171 Eh
Sum of electronic and thermal Energies -297.097959 Eh
Sum of electronic and thermal Enthalpies -297.097015 Eh
Sum of electronic and thermal Free Energies -297.131978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6629 -1.6745 0.0001 3.1457

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4246 -41.2613 -34.6343 4.7157 -0.0001 0.0000

Report data Creative Commons License
This HTML file Creative Commons License