GENERAL INFO

Title: 000001639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/777
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: -297.223955499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9479 2.4477 0.0007 4.6451

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.1329 -32.2258 -37.5835 -5.9890 -0.0053 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -297.223954386 Eh
Zero-point correction 0.074233 Eh
Thermal correction to Energy 0.079554 Eh
Thermal correction to Enthalpy 0.080498 Eh
Thermal correction to Gibbs Free Energy 0.045840 Eh
Sum of electronic and zero-point Energies -297.149721 Eh
Sum of electronic and thermal Energies -297.144400 Eh
Sum of electronic and thermal Enthalpies -297.143456 Eh
Sum of electronic and thermal Free Energies -297.178115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0628 2.2519 0.0007 4.6451

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2747 -33.0416 -37.5835 -5.3446 -0.0054 0.0003

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