GENERAL INFO

Title: 000150495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -622.931183620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8016 5.7831 0.0069 6.9207

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9643 -69.7074 -75.8050 -5.8410 -0.0634 -0.0139

JOB |

Energies

Energy Value Units
SCF Done: -622.931205044 Eh
Zero-point correction 0.141328 Eh
Thermal correction to Energy 0.152672 Eh
Thermal correction to Enthalpy 0.153617 Eh
Thermal correction to Gibbs Free Energy 0.103005 Eh
Sum of electronic and zero-point Energies -622.789877 Eh
Sum of electronic and thermal Energies -622.778533 Eh
Sum of electronic and thermal Enthalpies -622.777588 Eh
Sum of electronic and thermal Free Energies -622.828200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0870 -5.5851 0.0147 6.9207

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2165 -70.3908 -75.8054 -6.2015 0.0716 0.0049

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