GENERAL INFO

Title: 000247078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N2O3
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: -720.162390088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7514 -1.5459 0.6457 1.8361

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1813 -94.4155 -86.5360 -10.3158 -0.6070 -1.5741

JOB |

Energies

Energy Value Units
SCF Done: -720.162391979 Eh
Zero-point correction 0.165768 Eh
Thermal correction to Energy 0.178489 Eh
Thermal correction to Enthalpy 0.179433 Eh
Thermal correction to Gibbs Free Energy 0.125131 Eh
Sum of electronic and zero-point Energies -719.996624 Eh
Sum of electronic and thermal Energies -719.983903 Eh
Sum of electronic and thermal Enthalpies -719.982959 Eh
Sum of electronic and thermal Free Energies -720.037261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6675 -1.5707 -0.6772 1.8361

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1402 -93.4986 -86.5635 10.8158 -0.5090 1.5334

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