GENERAL INFO

Title: 000269083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8N2O3
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: -834.285715308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7289 -6.7805 0.0014 7.7382

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8960 -104.7542 -105.3330 3.6135 -0.0009 0.0047

JOB |

Energies

Energy Value Units
SCF Done: -834.285712881 Eh
Zero-point correction 0.185737 Eh
Thermal correction to Energy 0.198787 Eh
Thermal correction to Enthalpy 0.199731 Eh
Thermal correction to Gibbs Free Energy 0.145763 Eh
Sum of electronic and zero-point Energies -834.099976 Eh
Sum of electronic and thermal Energies -834.086926 Eh
Sum of electronic and thermal Enthalpies -834.085982 Eh
Sum of electronic and thermal Free Energies -834.139950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8225 6.7281 -0.0014 7.7382

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4845 -104.1449 -105.3331 -3.0289 0.0010 0.0047

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