GENERAL INFO

Title: 000248813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150284
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: -717.462794939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1400 -2.5011 0.0006 4.0144

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0382 -75.5928 -91.9489 -7.6955 -0.0010 -0.0043

JOB |

Energies

Energy Value Units
SCF Done: -717.462794965 Eh
Zero-point correction 0.187488 Eh
Thermal correction to Energy 0.200026 Eh
Thermal correction to Enthalpy 0.200971 Eh
Thermal correction to Gibbs Free Energy 0.147670 Eh
Sum of electronic and zero-point Energies -717.275307 Eh
Sum of electronic and thermal Energies -717.262769 Eh
Sum of electronic and thermal Enthalpies -717.261824 Eh
Sum of electronic and thermal Free Energies -717.315125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1374 -2.5044 -0.0006 4.0144

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6376 -75.9311 -91.9489 7.2705 -0.0009 0.0044

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