GENERAL INFO

Title: 000190367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 N 4 O 5
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: -1362.60092357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3086 2.9988 -0.5091 3.3112

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.1903 -202.0262 -160.9839 31.3803 -1.6572 -5.1830

JOB |

Energies

Energy Value Units
SCF Done: -1362.60100699 Eh
Zero-point correction 0.284599 Eh
Thermal correction to Energy 0.308812 Eh
Thermal correction to Enthalpy 0.309757 Eh
Thermal correction to Gibbs Free Energy 0.226287 Eh
Sum of electronic and zero-point Energies -1362.316408 Eh
Sum of electronic and thermal Energies -1362.292195 Eh
Sum of electronic and thermal Enthalpies -1362.291250 Eh
Sum of electronic and thermal Free Energies -1362.374720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0350 3.1310 -0.3004 3.3114

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.8044 -196.0358 -161.7362 28.1613 -2.1533 -6.3282

Report data Creative Commons License
This HTML file Creative Commons License