GENERAL INFO

Title: 000037221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 3 O 3
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: -623.095676442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5124 3.9955 0.3938 8.5180

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0440 -67.9005 -69.0759 6.7196 0.6592 5.4277

JOB |

Energies

Energy Value Units
SCF Done: -623.095668508 Eh
Zero-point correction 0.156645 Eh
Thermal correction to Energy 0.169273 Eh
Thermal correction to Enthalpy 0.170217 Eh
Thermal correction to Gibbs Free Energy 0.117191 Eh
Sum of electronic and zero-point Energies -622.939023 Eh
Sum of electronic and thermal Energies -622.926395 Eh
Sum of electronic and thermal Enthalpies -622.925451 Eh
Sum of electronic and thermal Free Energies -622.978477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2642 5.6627 1.1166 8.5178

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5908 -73.2613 -69.1617 7.8071 2.9969 3.6181

Report data Creative Commons License
This HTML file Creative Commons License