GENERAL INFO

Title: 000279011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10N2O4
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: -1024.75736495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8924 3.0535 -0.1509 7.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4486 -133.2210 -127.3826 1.4872 2.5582 2.4643

JOB |

Energies

Energy Value Units
SCF Done: -1024.75736507 Eh
Zero-point correction 0.227894 Eh
Thermal correction to Energy 0.245131 Eh
Thermal correction to Enthalpy 0.246075 Eh
Thermal correction to Gibbs Free Energy 0.180955 Eh
Sum of electronic and zero-point Energies -1024.529471 Eh
Sum of electronic and thermal Energies -1024.512234 Eh
Sum of electronic and thermal Enthalpies -1024.511290 Eh
Sum of electronic and thermal Free Energies -1024.576410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8512 -3.1363 0.2729 7.5399

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9006 -132.8330 -127.8858 -1.5997 -2.8619 2.8022

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