GENERAL INFO

Title: 000270867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10N2O4
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: -986.721469012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1335 -0.0010 -0.8474 7.1837

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2438 -124.3461 -117.8247 0.0155 23.2007 0.0061

JOB |

Energies

Energy Value Units
SCF Done: -986.721470875 Eh
Zero-point correction 0.221922 Eh
Thermal correction to Energy 0.237804 Eh
Thermal correction to Enthalpy 0.238748 Eh
Thermal correction to Gibbs Free Energy 0.176541 Eh
Sum of electronic and zero-point Energies -986.499549 Eh
Sum of electronic and thermal Energies -986.483667 Eh
Sum of electronic and thermal Enthalpies -986.482723 Eh
Sum of electronic and thermal Free Energies -986.544930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1387 0.0013 0.8026 7.1837

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3917 -124.3461 -117.5369 -0.0301 -23.0649 0.0113

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