GENERAL INFO

Title: 000258400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C2H6N4
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: -298.357365410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0195 0.0195

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.9655 -33.8629 -39.8865 -6.4407 0.0058 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -298.357365902 Eh
Zero-point correction 0.093339 Eh
Thermal correction to Energy 0.100568 Eh
Thermal correction to Enthalpy 0.101512 Eh
Thermal correction to Gibbs Free Energy 0.063097 Eh
Sum of electronic and zero-point Energies -298.264027 Eh
Sum of electronic and thermal Energies -298.256798 Eh
Sum of electronic and thermal Enthalpies -298.255854 Eh
Sum of electronic and thermal Free Energies -298.294268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0195 0.0195

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.8486 -33.9798 -39.8926 -6.2751 0.0058 0.0008

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