GENERAL INFO

Title: 000073318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 5 O 5
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: -1037.50459523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4912 6.8891 3.3877 11.4471

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9707 -104.5524 -117.6965 9.0106 -2.1416 8.1816

JOB |

Energies

Energy Value Units
SCF Done: -1037.50451294 Eh
Zero-point correction 0.247469 Eh
Thermal correction to Energy 0.266226 Eh
Thermal correction to Enthalpy 0.267170 Eh
Thermal correction to Gibbs Free Energy 0.199442 Eh
Sum of electronic and zero-point Energies -1037.257044 Eh
Sum of electronic and thermal Energies -1037.238287 Eh
Sum of electronic and thermal Enthalpies -1037.237343 Eh
Sum of electronic and thermal Free Energies -1037.305071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2106 -7.5532 -2.5633 11.4471

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9425 -103.2527 -120.2253 -5.7109 4.5996 5.9036

Report data Creative Commons License
This HTML file Creative Commons License