GENERAL INFO

Title: 000219829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N3O3
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: -777.768924643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0799 -2.4242 0.2154 3.2014

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6650 -86.3018 -98.0600 -25.6015 2.9104 -1.8329

JOB |

Energies

Energy Value Units
SCF Done: -777.768934369 Eh
Zero-point correction 0.224269 Eh
Thermal correction to Energy 0.240182 Eh
Thermal correction to Enthalpy 0.241127 Eh
Thermal correction to Gibbs Free Energy 0.180126 Eh
Sum of electronic and zero-point Energies -777.544666 Eh
Sum of electronic and thermal Energies -777.528752 Eh
Sum of electronic and thermal Enthalpies -777.527808 Eh
Sum of electronic and thermal Free Energies -777.588808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9582 -2.5325 0.0063 3.2013

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8915 -83.8805 -98.2853 -26.9126 -0.0645 0.0153

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