GENERAL INFO

Title: 000219598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H6N4O10
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: -1506.19706516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0332 4.5033 0.0237 4.5035

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.1460 -164.5718 -172.1293 -0.1185 -13.0526 -0.0768

JOB |

Energies

Energy Value Units
SCF Done: -1506.19702868 Eh
Zero-point correction 0.199153 Eh
Thermal correction to Energy 0.223212 Eh
Thermal correction to Enthalpy 0.224156 Eh
Thermal correction to Gibbs Free Energy 0.141436 Eh
Sum of electronic and zero-point Energies -1505.997876 Eh
Sum of electronic and thermal Energies -1505.973817 Eh
Sum of electronic and thermal Enthalpies -1505.972873 Eh
Sum of electronic and thermal Free Energies -1506.055592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0035 4.5036 -0.0017 4.5036

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.1334 -162.0034 -166.1451 -0.0276 -4.5638 -0.0302

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