GENERAL INFO

Title: 000253376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158230
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: -717.529403542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4014 -3.4670 0.0012 5.6028

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7254 -82.9382 -89.0966 -21.9116 0.0022 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -717.529393395 Eh
Zero-point correction 0.189325 Eh
Thermal correction to Energy 0.203208 Eh
Thermal correction to Enthalpy 0.204152 Eh
Thermal correction to Gibbs Free Energy 0.147427 Eh
Sum of electronic and zero-point Energies -717.340068 Eh
Sum of electronic and thermal Energies -717.326185 Eh
Sum of electronic and thermal Enthalpies -717.325241 Eh
Sum of electronic and thermal Free Energies -717.381966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5363 3.2882 0.0012 5.6028

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4272 -84.4739 -89.0966 -21.4109 -0.0020 0.0021

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