GENERAL INFO

Title: 000285122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8N4O
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: -450.818059914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4703 -0.7544 -5.1432 7.5463

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8269 -57.1790 -58.1200 1.8899 -7.4211 -0.0143

JOB |

Energies

Energy Value Units
SCF Done: -450.818038694 Eh
Zero-point correction 0.132069 Eh
Thermal correction to Energy 0.141157 Eh
Thermal correction to Enthalpy 0.142101 Eh
Thermal correction to Gibbs Free Energy 0.097497 Eh
Sum of electronic and zero-point Energies -450.685969 Eh
Sum of electronic and thermal Energies -450.676881 Eh
Sum of electronic and thermal Enthalpies -450.675937 Eh
Sum of electronic and thermal Free Energies -450.720542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4268 2.4038 3.1405 7.5462

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9375 -52.8985 -53.2598 -5.9179 2.5601 1.9857

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