GENERAL INFO

Title: 000145720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 N 3 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: -812.193559381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7937 0.9468 -0.0004 4.8863

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4456 -91.2936 -99.5284 18.5080 -0.0047 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -812.193562826 Eh
Zero-point correction 0.166355 Eh
Thermal correction to Energy 0.179162 Eh
Thermal correction to Enthalpy 0.180106 Eh
Thermal correction to Gibbs Free Energy 0.125659 Eh
Sum of electronic and zero-point Energies -812.027208 Eh
Sum of electronic and thermal Energies -812.014401 Eh
Sum of electronic and thermal Enthalpies -812.013457 Eh
Sum of electronic and thermal Free Energies -812.067904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7988 0.9209 0.0002 4.8863

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8935 -91.0371 -99.5284 18.1885 0.0006 0.0002

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