GENERAL INFO

Title: 000070300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 N 6 O 1
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: -560.299683299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1861 1.9401 -0.0305 1.9493

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9734 -50.7650 -67.8356 8.7594 -0.1574 0.0516

JOB |

Energies

Energy Value Units
SCF Done: -560.299689446 Eh
Zero-point correction 0.144862 Eh
Thermal correction to Energy 0.155136 Eh
Thermal correction to Enthalpy 0.156080 Eh
Thermal correction to Gibbs Free Energy 0.109256 Eh
Sum of electronic and zero-point Energies -560.154828 Eh
Sum of electronic and thermal Energies -560.144554 Eh
Sum of electronic and thermal Enthalpies -560.143610 Eh
Sum of electronic and thermal Free Energies -560.190434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2040 1.9383 0.0299 1.9493

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8439 -51.0014 -67.8356 -8.5650 -0.1516 -0.0590

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