GENERAL INFO

Title: 000290412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N4O5
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: -1136.72109031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3588 5.7536 1.5593 13.7214

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1437 -139.3506 -124.8229 -5.7122 16.8793 12.4378

JOB |

Energies

Energy Value Units
SCF Done: -1136.72102233 Eh
Zero-point correction 0.295073 Eh
Thermal correction to Energy 0.317569 Eh
Thermal correction to Enthalpy 0.318513 Eh
Thermal correction to Gibbs Free Energy 0.240460 Eh
Sum of electronic and zero-point Energies -1136.425949 Eh
Sum of electronic and thermal Energies -1136.403454 Eh
Sum of electronic and thermal Enthalpies -1136.402509 Eh
Sum of electronic and thermal Free Energies -1136.480563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4981 5.5988 -0.8483 13.7210

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6308 -140.1649 -122.8586 5.3765 15.4764 -12.3557

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