GENERAL INFO

Title: 000292815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9N5O
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: -696.429657196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8787 2.2673 -1.3133 4.6808

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7771 -94.0825 -92.8557 15.6672 -8.0510 4.6472

JOB |

Energies

Energy Value Units
SCF Done: -696.429644635 Eh
Zero-point correction 0.178241 Eh
Thermal correction to Energy 0.190918 Eh
Thermal correction to Enthalpy 0.191862 Eh
Thermal correction to Gibbs Free Energy 0.138318 Eh
Sum of electronic and zero-point Energies -696.251403 Eh
Sum of electronic and thermal Energies -696.238726 Eh
Sum of electronic and thermal Enthalpies -696.237782 Eh
Sum of electronic and thermal Free Energies -696.291326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7118 -2.8516 -0.0022 4.6808

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6951 -97.5045 -89.0783 18.6127 -0.0107 0.0072

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