GENERAL INFO

Title: 000138107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70461
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: -297.186299369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3998 -2.3311 -0.0011 2.3652

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.6771 -40.2441 -34.7911 -6.3474 -0.0010 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -297.186290142 Eh
Zero-point correction 0.072288 Eh
Thermal correction to Energy 0.076735 Eh
Thermal correction to Enthalpy 0.077679 Eh
Thermal correction to Gibbs Free Energy 0.044497 Eh
Sum of electronic and zero-point Energies -297.114002 Eh
Sum of electronic and thermal Energies -297.109555 Eh
Sum of electronic and thermal Enthalpies -297.108611 Eh
Sum of electronic and thermal Free Energies -297.141794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2430 -2.3527 0.0011 2.3652

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.9097 -41.1578 -34.7910 5.5706 -0.0010 0.0000

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