GENERAL INFO

Title: 000196503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -998.071313155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5048 -0.5242 1.1592 8.5994

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9589 -127.0711 -108.3790 -1.2335 -4.3738 -1.7035

JOB |

Energies

Energy Value Units
SCF Done: -998.071316114 Eh
Zero-point correction 0.216652 Eh
Thermal correction to Energy 0.234958 Eh
Thermal correction to Enthalpy 0.235902 Eh
Thermal correction to Gibbs Free Energy 0.167306 Eh
Sum of electronic and zero-point Energies -997.854664 Eh
Sum of electronic and thermal Energies -997.836358 Eh
Sum of electronic and thermal Enthalpies -997.835414 Eh
Sum of electronic and thermal Free Energies -997.904010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4768 -0.6976 -1.2676 8.5994

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5416 -127.0267 -108.2217 0.9887 -4.0938 1.9785

Report data Creative Commons License
This HTML file Creative Commons License