GENERAL INFO

Title: 000274279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170018
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: -1024.75488945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3934 5.2426 1.4824 5.4623

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4472 -128.6647 -129.6088 -2.7568 -3.5506 2.4739

JOB |

Energies

Energy Value Units
SCF Done: -1024.75487329 Eh
Zero-point correction 0.226635 Eh
Thermal correction to Energy 0.244149 Eh
Thermal correction to Enthalpy 0.245093 Eh
Thermal correction to Gibbs Free Energy 0.179296 Eh
Sum of electronic and zero-point Energies -1024.528239 Eh
Sum of electronic and thermal Energies -1024.510724 Eh
Sum of electronic and thermal Enthalpies -1024.509780 Eh
Sum of electronic and thermal Free Energies -1024.575577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5723 5.4323 0.0118 5.4624

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0573 -127.7485 -130.9487 3.1250 -2.0476 -1.8727

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