GENERAL INFO

Title: 000283178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H5N3O2
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: -659.740035715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0032 -5.9940 -0.0018 10.8160

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0310 -69.8034 -80.9417 -2.3116 -0.0001 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -659.740023584 Eh
Zero-point correction 0.127534 Eh
Thermal correction to Energy 0.137419 Eh
Thermal correction to Enthalpy 0.138363 Eh
Thermal correction to Gibbs Free Energy 0.091857 Eh
Sum of electronic and zero-point Energies -659.612490 Eh
Sum of electronic and thermal Energies -659.602605 Eh
Sum of electronic and thermal Enthalpies -659.601661 Eh
Sum of electronic and thermal Free Energies -659.648167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7287 -9.1744 0.0018 10.8161

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0733 -70.5191 -80.9419 -5.4481 0.0011 -0.0007

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