GENERAL INFO

Title: 000229307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9N3O2
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: -700.268125686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7436 0.7108 0.1635 5.7897

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8932 -97.0382 -88.7664 -15.0398 -3.5810 -7.0419

JOB |

Energies

Energy Value Units
SCF Done: -700.268126848 Eh
Zero-point correction 0.178377 Eh
Thermal correction to Energy 0.191184 Eh
Thermal correction to Enthalpy 0.192128 Eh
Thermal correction to Gibbs Free Energy 0.138869 Eh
Sum of electronic and zero-point Energies -700.089750 Eh
Sum of electronic and thermal Energies -700.076943 Eh
Sum of electronic and thermal Enthalpies -700.075998 Eh
Sum of electronic and thermal Free Energies -700.129258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7426 -0.7169 0.1692 5.7897

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4026 -97.0973 -88.6907 -15.0107 3.4224 6.9891

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