GENERAL INFO

Title: 000265760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H7N7O2
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: -689.428514414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8386 2.0977 0.2805 5.2812

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5230 -79.3135 -72.3111 -12.5591 11.0769 1.5872

JOB |

Energies

Energy Value Units
SCF Done: -689.428491396 Eh
Zero-point correction 0.142470 Eh
Thermal correction to Energy 0.155093 Eh
Thermal correction to Enthalpy 0.156038 Eh
Thermal correction to Gibbs Free Energy 0.103152 Eh
Sum of electronic and zero-point Energies -689.286021 Eh
Sum of electronic and thermal Energies -689.273398 Eh
Sum of electronic and thermal Enthalpies -689.272454 Eh
Sum of electronic and thermal Free Energies -689.325340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8834 1.4697 1.3728 5.2813

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7619 -81.2712 -73.7067 -14.7464 5.7903 -1.5618

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