GENERAL INFO

Title: 000229333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N2O5
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: -1023.81667455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9524 -1.5256 -2.6560 3.2077

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7369 -120.1658 -130.5350 -7.2483 -9.9735 0.0069

JOB |

Energies

Energy Value Units
SCF Done: -1023.81665251 Eh
Zero-point correction 0.219723 Eh
Thermal correction to Energy 0.237431 Eh
Thermal correction to Enthalpy 0.238376 Eh
Thermal correction to Gibbs Free Energy 0.171215 Eh
Sum of electronic and zero-point Energies -1023.596930 Eh
Sum of electronic and thermal Energies -1023.579221 Eh
Sum of electronic and thermal Enthalpies -1023.578277 Eh
Sum of electronic and thermal Free Energies -1023.645437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0556 2.8539 1.0140 3.2074

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2606 -129.5244 -122.1382 -11.4364 -6.4497 -0.1147

Report data Creative Commons License
This HTML file Creative Commons License