GENERAL INFO

Title: 000174809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 4 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: -944.966321031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4667 3.7809 0.0596 6.6470

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3424 -116.5621 -113.7319 3.6016 3.4153 7.9523

JOB |

Energies

Energy Value Units
SCF Done: -944.966368016 Eh
Zero-point correction 0.230154 Eh
Thermal correction to Energy 0.246685 Eh
Thermal correction to Enthalpy 0.247629 Eh
Thermal correction to Gibbs Free Energy 0.184289 Eh
Sum of electronic and zero-point Energies -944.736214 Eh
Sum of electronic and thermal Energies -944.719683 Eh
Sum of electronic and thermal Enthalpies -944.718739 Eh
Sum of electronic and thermal Free Energies -944.782079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6617 1.5319 -3.1280 6.6473

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1941 -119.9379 -110.5257 1.8846 5.5981 5.9928

Report data Creative Commons License
This HTML file Creative Commons License