GENERAL INFO

Title: 000097443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 N 3 O 2
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: -620.447936032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6726 3.0234 0.0003 3.4552

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4977 -74.4058 -71.8961 -1.0181 -0.0006 0.0055

JOB |

Energies

Energy Value Units
SCF Done: -620.447935481 Eh
Zero-point correction 0.096374 Eh
Thermal correction to Energy 0.107075 Eh
Thermal correction to Enthalpy 0.108019 Eh
Thermal correction to Gibbs Free Energy 0.058918 Eh
Sum of electronic and zero-point Energies -620.351561 Eh
Sum of electronic and thermal Energies -620.340861 Eh
Sum of electronic and thermal Enthalpies -620.339917 Eh
Sum of electronic and thermal Free Energies -620.389017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6703 -3.0247 0.0003 3.4552

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9604 -74.4470 -71.8960 -1.4756 0.0007 -0.0054

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