GENERAL INFO

Title: 000258357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N4O4
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: -906.975209496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7042 -0.1116 -1.1431 1.3472

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2101 -96.1131 -109.3284 0.1241 4.7790 -0.5750

JOB |

Energies

Energy Value Units
SCF Done: -906.975174413 Eh
Zero-point correction 0.225707 Eh
Thermal correction to Energy 0.241201 Eh
Thermal correction to Enthalpy 0.242145 Eh
Thermal correction to Gibbs Free Energy 0.182305 Eh
Sum of electronic and zero-point Energies -906.749467 Eh
Sum of electronic and thermal Energies -906.733973 Eh
Sum of electronic and thermal Enthalpies -906.733029 Eh
Sum of electronic and thermal Free Energies -906.792869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6086 1.0273 0.6238 1.3472

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6538 -105.7635 -100.5704 -4.6334 -3.2083 -6.5840

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