GENERAL INFO

Title: 000219082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9N3O5
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: -887.520590584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5716 3.3729 -0.1943 6.5159

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3785 -100.4099 -95.0852 37.0697 0.7670 0.6779

JOB |

Energies

Energy Value Units
SCF Done: -887.520603442 Eh
Zero-point correction 0.182387 Eh
Thermal correction to Energy 0.197706 Eh
Thermal correction to Enthalpy 0.198650 Eh
Thermal correction to Gibbs Free Energy 0.137783 Eh
Sum of electronic and zero-point Energies -887.338216 Eh
Sum of electronic and thermal Energies -887.322898 Eh
Sum of electronic and thermal Enthalpies -887.321954 Eh
Sum of electronic and thermal Free Energies -887.382820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6328 -3.2175 -0.6143 6.5160

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8615 -102.0938 -94.9936 37.4811 2.4199 0.0515

Report data Creative Commons License
This HTML file Creative Commons License