GENERAL INFO

Title: 000253431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O5
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: -1024.87407352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2203 -3.4648 1.7936 8.2070

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5563 -136.5103 -115.1901 10.7301 1.1170 5.0215

JOB |

Energies

Energy Value Units
SCF Done: -1024.87411890 Eh
Zero-point correction 0.238123 Eh
Thermal correction to Energy 0.257194 Eh
Thermal correction to Enthalpy 0.258139 Eh
Thermal correction to Gibbs Free Energy 0.188152 Eh
Sum of electronic and zero-point Energies -1024.635996 Eh
Sum of electronic and thermal Energies -1024.616925 Eh
Sum of electronic and thermal Enthalpies -1024.615980 Eh
Sum of electronic and thermal Free Energies -1024.685967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4309 -3.4322 -0.5950 8.2068

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8271 -136.1594 -116.1358 8.9787 4.3517 -7.5919

Report data Creative Commons License
This HTML file Creative Commons License