GENERAL INFO

Title: 000269598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N4O6
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: -1362.86321566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8007 9.1927 -1.5171 10.0624

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.2623 -187.2503 -164.0962 12.8401 0.1043 3.7148

JOB |

Energies

Energy Value Units
SCF Done: -1362.86318506 Eh
Zero-point correction 0.302008 Eh
Thermal correction to Energy 0.325544 Eh
Thermal correction to Enthalpy 0.326488 Eh
Thermal correction to Gibbs Free Energy 0.243357 Eh
Sum of electronic and zero-point Energies -1362.561177 Eh
Sum of electronic and thermal Energies -1362.537641 Eh
Sum of electronic and thermal Enthalpies -1362.536697 Eh
Sum of electronic and thermal Free Energies -1362.619828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8771 -9.0834 -1.9239 10.0619

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6411 -187.5082 -164.3260 13.0810 -1.7734 -3.0722

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