GENERAL INFO

Title: 000151360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 6 O 5
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: -1170.10421152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7805 1.3415 -2.3076 8.2256

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8503 -132.7721 -134.1035 -2.6592 3.9434 7.7575

JOB |

Energies

Energy Value Units
SCF Done: -1170.10416477 Eh
Zero-point correction 0.297524 Eh
Thermal correction to Energy 0.318813 Eh
Thermal correction to Enthalpy 0.319758 Eh
Thermal correction to Gibbs Free Energy 0.246331 Eh
Sum of electronic and zero-point Energies -1169.806640 Eh
Sum of electronic and thermal Energies -1169.785351 Eh
Sum of electronic and thermal Enthalpies -1169.784407 Eh
Sum of electronic and thermal Free Energies -1169.857834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9349 1.3087 1.7252 8.2250

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8782 -131.4119 -135.8716 1.6311 4.5076 -7.5620

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