GENERAL INFO

Title: 000246437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151671
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: -948.614125871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2394 -1.5424 2.4973 4.3714

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5841 -123.0378 -128.3049 4.2978 -7.7082 13.3283

JOB |

Energies

Energy Value Units
SCF Done: -948.614068554 Eh
Zero-point correction 0.210629 Eh
Thermal correction to Energy 0.229411 Eh
Thermal correction to Enthalpy 0.230355 Eh
Thermal correction to Gibbs Free Energy 0.160344 Eh
Sum of electronic and zero-point Energies -948.403440 Eh
Sum of electronic and thermal Energies -948.384657 Eh
Sum of electronic and thermal Enthalpies -948.383713 Eh
Sum of electronic and thermal Free Energies -948.453725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1994 -2.7523 1.1384 4.3712

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6912 -135.9877 -114.3358 6.0707 -3.8801 6.9112

Report data Creative Commons License
This HTML file Creative Commons License