GENERAL INFO

Title: 000299647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5N5O
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: -617.896190436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3397 0.2446 -0.0053 2.3524

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4014 -79.7125 -73.5817 -21.2834 0.0701 0.0327

JOB |

Energies

Energy Value Units
SCF Done: -617.896180507 Eh
Zero-point correction 0.119267 Eh
Thermal correction to Energy 0.130714 Eh
Thermal correction to Enthalpy 0.131658 Eh
Thermal correction to Gibbs Free Energy 0.080287 Eh
Sum of electronic and zero-point Energies -617.776914 Eh
Sum of electronic and thermal Energies -617.765466 Eh
Sum of electronic and thermal Enthalpies -617.764522 Eh
Sum of electronic and thermal Free Energies -617.815893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3208 -0.3842 0.0030 2.3524

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6113 -82.3030 -73.5815 21.7110 0.0032 -0.0002

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