GENERAL INFO

Title: 000283179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180380
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: -659.750194916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3035 -5.1522 0.0010 5.6437

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1325 -65.9367 -80.8961 14.2113 -0.0058 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -659.750190744 Eh
Zero-point correction 0.127883 Eh
Thermal correction to Energy 0.138592 Eh
Thermal correction to Enthalpy 0.139537 Eh
Thermal correction to Gibbs Free Energy 0.090626 Eh
Sum of electronic and zero-point Energies -659.622308 Eh
Sum of electronic and thermal Energies -659.611598 Eh
Sum of electronic and thermal Enthalpies -659.610654 Eh
Sum of electronic and thermal Free Energies -659.659565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3734 5.1203 0.0010 5.6437

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1633 -66.5747 -80.8960 15.4780 0.0060 0.0002

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