GENERAL INFO

Title: 000010005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7915
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: -297.231436274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9747 -2.8181 -0.0006 8.4579

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2533 -28.7280 -37.5682 -0.8274 -0.0010 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -297.231437200 Eh
Zero-point correction 0.072500 Eh
Thermal correction to Energy 0.079128 Eh
Thermal correction to Enthalpy 0.080073 Eh
Thermal correction to Gibbs Free Energy 0.042383 Eh
Sum of electronic and zero-point Energies -297.158938 Eh
Sum of electronic and thermal Energies -297.152309 Eh
Sum of electronic and thermal Enthalpies -297.151365 Eh
Sum of electronic and thermal Free Energies -297.189054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1412 2.2929 0.0006 8.4579

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0135 -29.0950 -37.5680 0.4251 0.0005 0.0007

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