GENERAL INFO

Title: 000234625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N4O2
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: -717.498890440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9088 -0.1317 1.8493 6.1929

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9748 -90.1461 -89.9191 -1.2291 0.8357 -5.0868

JOB |

Energies

Energy Value Units
SCF Done: -717.498872860 Eh
Zero-point correction 0.188581 Eh
Thermal correction to Energy 0.202012 Eh
Thermal correction to Enthalpy 0.202957 Eh
Thermal correction to Gibbs Free Energy 0.145602 Eh
Sum of electronic and zero-point Energies -717.310292 Eh
Sum of electronic and thermal Energies -717.296860 Eh
Sum of electronic and thermal Enthalpies -717.295916 Eh
Sum of electronic and thermal Free Energies -717.353271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8687 -0.6287 1.8765 6.1934

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4892 -93.0147 -87.0502 -1.3122 -1.4170 4.0808

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