GENERAL INFO

Title: 000299784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N3O
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: -589.384091733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2574 0.1515 0.7448 4.3247

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4943 -71.8892 -80.2177 -2.8432 -0.2139 -3.0422

JOB |

Energies

Energy Value Units
SCF Done: -589.384110166 Eh
Zero-point correction 0.209519 Eh
Thermal correction to Energy 0.223381 Eh
Thermal correction to Enthalpy 0.224325 Eh
Thermal correction to Gibbs Free Energy 0.167717 Eh
Sum of electronic and zero-point Energies -589.174591 Eh
Sum of electronic and thermal Energies -589.160729 Eh
Sum of electronic and thermal Enthalpies -589.159785 Eh
Sum of electronic and thermal Free Energies -589.216393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2735 0.1474 0.6473 4.3247

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1149 -70.9706 -80.8212 -2.8176 1.1817 1.5834

Report data Creative Commons License
This HTML file Creative Commons License