GENERAL INFO

Title: 000222855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2O3
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: -797.405737663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5298 2.0237 0.7603 2.6483

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0946 -107.6630 -101.1541 10.9635 0.4124 -1.2380

JOB |

Energies

Energy Value Units
SCF Done: -797.405731771 Eh
Zero-point correction 0.199429 Eh
Thermal correction to Energy 0.212909 Eh
Thermal correction to Enthalpy 0.213853 Eh
Thermal correction to Gibbs Free Energy 0.158435 Eh
Sum of electronic and zero-point Energies -797.206303 Eh
Sum of electronic and thermal Energies -797.192823 Eh
Sum of electronic and thermal Enthalpies -797.191878 Eh
Sum of electronic and thermal Free Energies -797.247297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5501 -2.0432 0.6602 2.6483

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5220 -107.7419 -101.0027 11.0506 0.0199 0.8319

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