GENERAL INFO

Title: 000243176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N2O4
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: -948.604059556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3459 6.1743 3.6045 7.5244

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4616 -120.2159 -106.8154 4.2574 -10.3302 4.1755

JOB |

Energies

Energy Value Units
SCF Done: -948.604028549 Eh
Zero-point correction 0.213799 Eh
Thermal correction to Energy 0.230548 Eh
Thermal correction to Enthalpy 0.231492 Eh
Thermal correction to Gibbs Free Energy 0.167187 Eh
Sum of electronic and zero-point Energies -948.390230 Eh
Sum of electronic and thermal Energies -948.373481 Eh
Sum of electronic and thermal Enthalpies -948.372536 Eh
Sum of electronic and thermal Free Energies -948.436841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6517 7.2060 1.4016 7.5245

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1297 -109.2511 -115.9333 3.5462 -11.2858 -6.7189

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