GENERAL INFO

Title: 000133522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -885.055639564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6173 -5.5482 0.7315 12.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1341 -101.7572 -94.1439 12.8730 0.7020 2.2282

JOB |

Energies

Energy Value Units
SCF Done: -885.055705973 Eh
Zero-point correction 0.209815 Eh
Thermal correction to Energy 0.224948 Eh
Thermal correction to Enthalpy 0.225893 Eh
Thermal correction to Gibbs Free Energy 0.167735 Eh
Sum of electronic and zero-point Energies -884.845891 Eh
Sum of electronic and thermal Energies -884.830758 Eh
Sum of electronic and thermal Enthalpies -884.829813 Eh
Sum of electronic and thermal Free Energies -884.887971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8342 -1.7802 0.9101 12.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1788 -108.7756 -95.3525 12.2209 0.4505 4.5974

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