GENERAL INFO

Title: 000244885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148884
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: -1362.88837404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0011 0.0000 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4628 -162.8817 -150.8623 -0.0411 7.0917 -0.0105

JOB |

Energies

Energy Value Units
SCF Done: -1362.88837395 Eh
Zero-point correction 0.299573 Eh
Thermal correction to Energy 0.323939 Eh
Thermal correction to Enthalpy 0.324884 Eh
Thermal correction to Gibbs Free Energy 0.239436 Eh
Sum of electronic and zero-point Energies -1362.588801 Eh
Sum of electronic and thermal Energies -1362.564435 Eh
Sum of electronic and thermal Enthalpies -1362.563490 Eh
Sum of electronic and thermal Free Energies -1362.648938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0011 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3045 -151.0201 -162.8825 6.4063 0.0005 -0.0001

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