GENERAL INFO

Title: 000202263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121319
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: -546.727404916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5902 2.6554 1.4540 7.2523

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4750 -65.7863 -62.7631 -1.8114 -2.3391 -1.5573

JOB |

Energies

Energy Value Units
SCF Done: -546.727386807 Eh
Zero-point correction 0.130720 Eh
Thermal correction to Energy 0.140714 Eh
Thermal correction to Enthalpy 0.141658 Eh
Thermal correction to Gibbs Free Energy 0.093798 Eh
Sum of electronic and zero-point Energies -546.596667 Eh
Sum of electronic and thermal Energies -546.586673 Eh
Sum of electronic and thermal Enthalpies -546.585729 Eh
Sum of electronic and thermal Free Energies -546.633589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0188 1.8275 -0.0224 7.2529

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4638 -65.5066 -61.9162 -1.0955 0.2773 0.3122

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