GENERAL INFO

Title: 000260818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N3O3
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: -739.766359601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8276 -1.0488 -1.3683 5.1262

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1465 -95.9865 -84.8387 -3.6316 -11.8529 0.0937

JOB |

Energies

Energy Value Units
SCF Done: -739.766360908 Eh
Zero-point correction 0.224696 Eh
Thermal correction to Energy 0.237983 Eh
Thermal correction to Enthalpy 0.238927 Eh
Thermal correction to Gibbs Free Energy 0.183348 Eh
Sum of electronic and zero-point Energies -739.541665 Eh
Sum of electronic and thermal Energies -739.528378 Eh
Sum of electronic and thermal Enthalpies -739.527434 Eh
Sum of electronic and thermal Free Energies -739.583013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7733 -1.3488 -1.2942 5.1263

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5735 -95.5374 -84.9267 -5.1743 -11.6319 1.3161

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