GENERAL INFO

Title: 000269576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163556
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: -986.659294224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3635 -0.9981 0.4144 5.4713

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9396 -128.9398 -124.4229 -22.0089 6.8673 12.3564

JOB |

Energies

Energy Value Units
SCF Done: -986.659268620 Eh
Zero-point correction 0.218926 Eh
Thermal correction to Energy 0.236786 Eh
Thermal correction to Enthalpy 0.237730 Eh
Thermal correction to Gibbs Free Energy 0.169594 Eh
Sum of electronic and zero-point Energies -986.440343 Eh
Sum of electronic and thermal Energies -986.422482 Eh
Sum of electronic and thermal Enthalpies -986.421538 Eh
Sum of electronic and thermal Free Energies -986.489675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3304 -1.2324 0.0737 5.4715

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9978 -137.9241 -114.8301 21.4680 -8.6403 -0.1350

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