GENERAL INFO

Title: 000291435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11N5O6
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: -1263.39080464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9659 2.6532 2.7834 8.8454

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7171 -151.7799 -151.8650 -9.9187 -11.3282 -8.5484

JOB |

Energies

Energy Value Units
SCF Done: -1263.39082556 Eh
Zero-point correction 0.247677 Eh
Thermal correction to Energy 0.269072 Eh
Thermal correction to Enthalpy 0.270017 Eh
Thermal correction to Gibbs Free Energy 0.194186 Eh
Sum of electronic and zero-point Energies -1263.143149 Eh
Sum of electronic and thermal Energies -1263.121753 Eh
Sum of electronic and thermal Enthalpies -1263.120809 Eh
Sum of electronic and thermal Free Energies -1263.196640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6144 -3.6992 -2.5666 8.8460

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4127 -155.4463 -145.3941 13.7086 6.0771 -5.1803

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