GENERAL INFO

Title: 000093215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 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: -546.738216077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8509 3.1511 -0.2598 7.5453

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0894 -62.3635 -64.6525 -2.3795 0.1720 -0.2777

JOB |

Energies

Energy Value Units
SCF Done: -546.738215046 Eh
Zero-point correction 0.130435 Eh
Thermal correction to Energy 0.140859 Eh
Thermal correction to Enthalpy 0.141803 Eh
Thermal correction to Gibbs Free Energy 0.093094 Eh
Sum of electronic and zero-point Energies -546.607780 Eh
Sum of electronic and thermal Energies -546.597356 Eh
Sum of electronic and thermal Enthalpies -546.596412 Eh
Sum of electronic and thermal Free Energies -546.645121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8482 3.1652 0.1254 7.5453

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8068 -62.7655 -64.6449 2.7409 0.1763 0.2962

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