GENERAL INFO

Title: 000240177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H15N5O6
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: -1570.22344375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5975 -2.7502 0.9468 6.3081

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.4332 -170.1385 -207.1720 9.9824 2.3874 -5.2888

JOB |

Energies

Energy Value Units
SCF Done: -1570.22347822 Eh
Zero-point correction 0.338771 Eh
Thermal correction to Energy 0.365671 Eh
Thermal correction to Enthalpy 0.366615 Eh
Thermal correction to Gibbs Free Energy 0.278817 Eh
Sum of electronic and zero-point Energies -1569.884707 Eh
Sum of electronic and thermal Energies -1569.857807 Eh
Sum of electronic and thermal Enthalpies -1569.856863 Eh
Sum of electronic and thermal Free Energies -1569.944661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2214 0.9279 0.4805 6.3085

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.2111 -167.3606 -209.1741 4.0436 -3.9003 1.7049

Report data Creative Commons License
This HTML file Creative Commons License