GENERAL INFO

Title: 000001756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -659.682044390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3921 -0.4444 -0.5989 4.4550

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7633 -86.6033 -81.7262 -1.0654 -0.5687 -3.4728

JOB |

Energies

Energy Value Units
SCF Done: -659.682015812 Eh
Zero-point correction 0.124967 Eh
Thermal correction to Energy 0.136171 Eh
Thermal correction to Enthalpy 0.137115 Eh
Thermal correction to Gibbs Free Energy 0.086030 Eh
Sum of electronic and zero-point Energies -659.557049 Eh
Sum of electronic and thermal Energies -659.545845 Eh
Sum of electronic and thermal Enthalpies -659.544901 Eh
Sum of electronic and thermal Free Energies -659.595986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4192 -0.5617 -0.0604 4.4552

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3834 -87.4381 -80.8296 1.4732 0.4739 -2.6303

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