GENERAL INFO

Title: 000258356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161076
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: -906.980017136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7189 0.3072 1.0665 3.8810

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1748 -99.1279 -118.0638 -0.5728 0.0972 -5.1481

JOB |

Energies

Energy Value Units
SCF Done: -906.979952267 Eh
Zero-point correction 0.225548 Eh
Thermal correction to Energy 0.241060 Eh
Thermal correction to Enthalpy 0.242004 Eh
Thermal correction to Gibbs Free Energy 0.182179 Eh
Sum of electronic and zero-point Energies -906.754404 Eh
Sum of electronic and thermal Energies -906.738892 Eh
Sum of electronic and thermal Enthalpies -906.737948 Eh
Sum of electronic and thermal Free Energies -906.797773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6369 -1.3539 -0.0271 3.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8098 -118.8926 -98.0827 2.6033 -0.2112 -2.4045

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