GENERAL INFO

Title: 000283423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8N4
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: -375.683970864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8464 -4.7932 -0.5363 6.8374

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5536 -48.5197 -47.1289 -3.7183 -0.4376 0.5487

JOB |

Energies

Energy Value Units
SCF Done: -375.683967377 Eh
Zero-point correction 0.127189 Eh
Thermal correction to Energy 0.134660 Eh
Thermal correction to Enthalpy 0.135605 Eh
Thermal correction to Gibbs Free Energy 0.094954 Eh
Sum of electronic and zero-point Energies -375.556778 Eh
Sum of electronic and thermal Energies -375.549307 Eh
Sum of electronic and thermal Enthalpies -375.548363 Eh
Sum of electronic and thermal Free Energies -375.589014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7497 4.8377 0.8874 6.8374

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4602 -49.4679 -47.0981 4.6631 0.8842 0.2860

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