GENERAL INFO

Title: 000078482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 N 2 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: -564.299755400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8736 -0.0002 -0.0028 5.8736

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4953 -78.3511 -58.7525 -0.0005 0.0042 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -564.299755399 Eh
Zero-point correction 0.075060 Eh
Thermal correction to Energy 0.082871 Eh
Thermal correction to Enthalpy 0.083815 Eh
Thermal correction to Gibbs Free Energy 0.042022 Eh
Sum of electronic and zero-point Energies -564.224695 Eh
Sum of electronic and thermal Energies -564.216885 Eh
Sum of electronic and thermal Enthalpies -564.215940 Eh
Sum of electronic and thermal Free Energies -564.257733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8736 0.0000 0.0028 5.8736

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0857 -78.3511 -58.7525 0.0000 0.0046 0.0000

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