GENERAL INFO

Title: 000025033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 5 O 4
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: -921.767150152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1974 2.7356 0.0160 11.5267

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4786 -100.4146 -102.1393 -29.8921 -0.0676 -0.0334

JOB |

Energies

Energy Value Units
SCF Done: -921.767148445 Eh
Zero-point correction 0.187448 Eh
Thermal correction to Energy 0.202821 Eh
Thermal correction to Enthalpy 0.203765 Eh
Thermal correction to Gibbs Free Energy 0.142771 Eh
Sum of electronic and zero-point Energies -921.579701 Eh
Sum of electronic and thermal Energies -921.564327 Eh
Sum of electronic and thermal Enthalpies -921.563383 Eh
Sum of electronic and thermal Free Energies -921.624377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2116 2.6769 0.0160 11.5267

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8895 -100.8860 -102.1393 -29.3747 -0.0716 -0.0330

Report data Creative Commons License
This HTML file Creative Commons License