GENERAL INFO

Title: 000187837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 3 O 2
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: -663.451423242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6450 -1.2513 -0.4735 1.4853

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3030 -75.5855 -82.6378 -2.8501 0.0878 -2.6169

JOB |

Energies

Energy Value Units
SCF Done: -663.451424016 Eh
Zero-point correction 0.196535 Eh
Thermal correction to Energy 0.208770 Eh
Thermal correction to Enthalpy 0.209714 Eh
Thermal correction to Gibbs Free Energy 0.157605 Eh
Sum of electronic and zero-point Energies -663.254889 Eh
Sum of electronic and thermal Energies -663.242654 Eh
Sum of electronic and thermal Enthalpies -663.241710 Eh
Sum of electronic and thermal Free Energies -663.293819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6656 1.2368 0.4832 1.4853

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4245 -75.3669 -82.6726 2.8974 -0.0912 -2.6107

Report data Creative Commons License
This HTML file Creative Commons License