GENERAL INFO

Title: 000283023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180538
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: -852.849312741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8933 -1.8992 1.3217 2.9898

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0443 -84.6084 -101.4646 -22.8394 7.3809 -2.4413

JOB |

Energies

Energy Value Units
SCF Done: -852.849318308 Eh
Zero-point correction 0.226886 Eh
Thermal correction to Energy 0.243849 Eh
Thermal correction to Enthalpy 0.244793 Eh
Thermal correction to Gibbs Free Energy 0.181474 Eh
Sum of electronic and zero-point Energies -852.622432 Eh
Sum of electronic and thermal Energies -852.605470 Eh
Sum of electronic and thermal Enthalpies -852.604526 Eh
Sum of electronic and thermal Free Energies -852.667845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8963 -1.8931 1.3261 2.9897

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0286 -83.2475 -102.3693 -22.6520 6.5845 -0.5547

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