GENERAL INFO

Title: 000260176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159720
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: -739.669339092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6917 -3.7148 -0.2598 10.3825

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4785 -84.3997 -89.2870 -1.3937 5.5707 0.1333

JOB |

Energies

Energy Value Units
SCF Done: -739.669353765 Eh
Zero-point correction 0.220421 Eh
Thermal correction to Energy 0.235407 Eh
Thermal correction to Enthalpy 0.236351 Eh
Thermal correction to Gibbs Free Energy 0.176056 Eh
Sum of electronic and zero-point Energies -739.448932 Eh
Sum of electronic and thermal Energies -739.433947 Eh
Sum of electronic and thermal Enthalpies -739.433003 Eh
Sum of electronic and thermal Free Energies -739.493298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7140 -3.5969 0.7018 10.3823

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1687 -84.2588 -88.9416 1.9793 4.6444 -0.0732

Report data Creative Commons License
This HTML file Creative Commons License