GENERAL INFO

Title: 000013118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 6 O 6
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: -1318.68625698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7240 11.6904 -2.4669 12.2544

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.0755 -93.3967 -151.7272 -26.2580 5.3178 -8.8346

JOB |

Energies

Energy Value Units
SCF Done: -1318.68625963 Eh
Zero-point correction 0.261410 Eh
Thermal correction to Energy 0.285692 Eh
Thermal correction to Enthalpy 0.286636 Eh
Thermal correction to Gibbs Free Energy 0.202797 Eh
Sum of electronic and zero-point Energies -1318.424850 Eh
Sum of electronic and thermal Energies -1318.400567 Eh
Sum of electronic and thermal Enthalpies -1318.399623 Eh
Sum of electronic and thermal Free Energies -1318.483463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7124 12.1344 0.0541 12.2548

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.2902 -92.9100 -152.8076 17.5040 0.1710 -0.1917

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