GENERAL INFO

Title: 000299001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N3O8
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: -1305.63622330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0748 -1.8276 -0.5831 10.2558

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8482 -153.1713 -151.9551 -0.8453 1.0822 16.0922

JOB |

Energies

Energy Value Units
SCF Done: -1305.63626073 Eh
Zero-point correction 0.268160 Eh
Thermal correction to Energy 0.291435 Eh
Thermal correction to Enthalpy 0.292379 Eh
Thermal correction to Gibbs Free Energy 0.211706 Eh
Sum of electronic and zero-point Energies -1305.368101 Eh
Sum of electronic and thermal Energies -1305.344826 Eh
Sum of electronic and thermal Enthalpies -1305.343881 Eh
Sum of electronic and thermal Free Energies -1305.424555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1107 -1.2178 1.2129 10.2557

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2100 -167.3457 -137.8694 0.5607 0.4360 -6.6737

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