GENERAL INFO

Title: 000259408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N2O3
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -835.370938849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5019 0.1322 -0.5163 5.5277

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0943 -107.0532 -103.2369 -19.0836 12.9425 -0.6406

JOB |

Energies

Energy Value Units
SCF Done: -835.370976548 Eh
Zero-point correction 0.205021 Eh
Thermal correction to Energy 0.219616 Eh
Thermal correction to Enthalpy 0.220561 Eh
Thermal correction to Gibbs Free Energy 0.161508 Eh
Sum of electronic and zero-point Energies -835.165956 Eh
Sum of electronic and thermal Energies -835.151360 Eh
Sum of electronic and thermal Enthalpies -835.150416 Eh
Sum of electronic and thermal Free Energies -835.209469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5219 0.2030 0.1407 5.5275

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9642 -102.7591 -106.0668 -22.0887 -3.8160 -3.6641

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