GENERAL INFO

Title: 000002041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 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: -697.739524630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1794 1.8492 2.2651 2.9296

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5342 -85.6242 -86.7437 0.0658 -2.1680 -0.8107

JOB |

Energies

Energy Value Units
SCF Done: -697.739517118 Eh
Zero-point correction 0.129654 Eh
Thermal correction to Energy 0.142483 Eh
Thermal correction to Enthalpy 0.143428 Eh
Thermal correction to Gibbs Free Energy 0.088634 Eh
Sum of electronic and zero-point Energies -697.609863 Eh
Sum of electronic and thermal Energies -697.597034 Eh
Sum of electronic and thermal Enthalpies -697.596090 Eh
Sum of electronic and thermal Free Energies -697.650884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3338 -2.9104 0.0187 2.9296

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7095 -86.7192 -85.2387 -0.4400 0.0090 0.1049

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