GENERAL INFO

Title: 000129015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 5 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: -924.306152416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7097 3.7662 -6.1409 8.1029

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8050 -105.3046 -118.2229 0.0176 29.6456 0.3803

JOB |

Energies

Energy Value Units
SCF Done: -924.306151452 Eh
Zero-point correction 0.237619 Eh
Thermal correction to Energy 0.254866 Eh
Thermal correction to Enthalpy 0.255810 Eh
Thermal correction to Gibbs Free Energy 0.192249 Eh
Sum of electronic and zero-point Energies -924.068533 Eh
Sum of electronic and thermal Energies -924.051285 Eh
Sum of electronic and thermal Enthalpies -924.050341 Eh
Sum of electronic and thermal Free Energies -924.113902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5307 -7.2149 -1.0645 8.1027

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8910 -115.0102 -104.3503 27.1334 -17.2013 0.9674

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