GENERAL INFO

Title: 000141854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 N 2 O 3
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: -642.707634017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5267 2.0430 -0.0166 3.2494

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1897 -67.6716 -73.9829 10.3733 -0.4180 -0.1738

JOB |

Energies

Energy Value Units
SCF Done: -642.707629922 Eh
Zero-point correction 0.129804 Eh
Thermal correction to Energy 0.141148 Eh
Thermal correction to Enthalpy 0.142092 Eh
Thermal correction to Gibbs Free Energy 0.091127 Eh
Sum of electronic and zero-point Energies -642.577825 Eh
Sum of electronic and thermal Energies -642.566482 Eh
Sum of electronic and thermal Enthalpies -642.565538 Eh
Sum of electronic and thermal Free Energies -642.616503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5413 -2.0248 0.0135 3.2494

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6826 -67.8911 -73.9852 10.8563 -0.0334 0.0094

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