GENERAL INFO

Title: 000272459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9N3O5
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: -925.576263488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5437 0.2693 1.3517 5.7124

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3143 -97.4622 -102.1503 3.3787 -2.3766 3.6048

JOB |

Energies

Energy Value Units
SCF Done: -925.576257917 Eh
Zero-point correction 0.187817 Eh
Thermal correction to Energy 0.204332 Eh
Thermal correction to Enthalpy 0.205276 Eh
Thermal correction to Gibbs Free Energy 0.142568 Eh
Sum of electronic and zero-point Energies -925.388441 Eh
Sum of electronic and thermal Energies -925.371926 Eh
Sum of electronic and thermal Enthalpies -925.370982 Eh
Sum of electronic and thermal Free Energies -925.433690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5745 0.3073 1.2093 5.7124

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1780 -97.2594 -102.4002 3.2001 -2.5805 3.3115

Report data Creative Commons License
This HTML file Creative Commons License