GENERAL INFO

Title: 000126504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 N 3 O 7
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: -1267.34693527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4028 2.7376 -0.8720 5.2573

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9540 -160.4215 -135.1654 7.4947 13.1974 -0.3150

JOB |

Energies

Energy Value Units
SCF Done: -1267.34685926 Eh
Zero-point correction 0.247890 Eh
Thermal correction to Energy 0.269920 Eh
Thermal correction to Enthalpy 0.270864 Eh
Thermal correction to Gibbs Free Energy 0.191113 Eh
Sum of electronic and zero-point Energies -1267.098969 Eh
Sum of electronic and thermal Energies -1267.076939 Eh
Sum of electronic and thermal Enthalpies -1267.075995 Eh
Sum of electronic and thermal Free Energies -1267.155746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4691 2.7057 0.5875 5.2573

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3588 -155.1363 -139.8884 1.2486 14.3236 -10.7579

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