GENERAL INFO

Title: 000299310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N3O4
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: -852.995634196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5912 1.6244 -2.0308 3.6711

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5162 -105.9671 -98.9480 -4.0926 4.0806 0.1940

JOB |

Energies

Energy Value Units
SCF Done: -852.995582320 Eh
Zero-point correction 0.234987 Eh
Thermal correction to Energy 0.249972 Eh
Thermal correction to Enthalpy 0.250916 Eh
Thermal correction to Gibbs Free Energy 0.190891 Eh
Sum of electronic and zero-point Energies -852.760595 Eh
Sum of electronic and thermal Energies -852.745610 Eh
Sum of electronic and thermal Enthalpies -852.744666 Eh
Sum of electronic and thermal Free Energies -852.804692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7054 1.3737 2.0667 3.6712

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6178 -105.1146 -99.7325 3.4761 5.3364 0.1220

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