GENERAL INFO

Title: 000001892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 4 O 3
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: -793.885048800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3808 -0.1509 1.2393 4.5552

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1358 -98.3988 -88.9949 3.8682 -7.5285 -0.8336

JOB |

Energies

Energy Value Units
SCF Done: -793.885059142 Eh
Zero-point correction 0.216102 Eh
Thermal correction to Energy 0.231602 Eh
Thermal correction to Enthalpy 0.232546 Eh
Thermal correction to Gibbs Free Energy 0.172779 Eh
Sum of electronic and zero-point Energies -793.668957 Eh
Sum of electronic and thermal Energies -793.653457 Eh
Sum of electronic and thermal Enthalpies -793.652513 Eh
Sum of electronic and thermal Free Energies -793.712280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3984 0.1831 1.1700 4.5550

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3594 -98.2868 -89.2397 3.3730 7.6466 0.1967

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