GENERAL INFO

Title: 000260575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N4O2
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: -718.638432880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9456 -4.7178 -0.0015 5.5618

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1768 -78.2000 -90.5887 -2.4615 -0.0013 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -718.638442946 Eh
Zero-point correction 0.209631 Eh
Thermal correction to Energy 0.224145 Eh
Thermal correction to Enthalpy 0.225089 Eh
Thermal correction to Gibbs Free Energy 0.167563 Eh
Sum of electronic and zero-point Energies -718.428812 Eh
Sum of electronic and thermal Energies -718.414298 Eh
Sum of electronic and thermal Enthalpies -718.413354 Eh
Sum of electronic and thermal Free Energies -718.470880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8651 4.7670 0.0006 5.5618

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4238 -79.7140 -90.5887 -2.2130 -0.0003 0.0003

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