GENERAL INFO

Title: 000189089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 10 O 2
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: -1277.53956968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3834 14.9211 -6.7482 18.3972

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3154 -165.5438 -142.1599 2.0680 10.6409 -3.4781

JOB |

Energies

Energy Value Units
SCF Done: -1277.53963733 Eh
Zero-point correction 0.323622 Eh
Thermal correction to Energy 0.347068 Eh
Thermal correction to Enthalpy 0.348012 Eh
Thermal correction to Gibbs Free Energy 0.271696 Eh
Sum of electronic and zero-point Energies -1277.216016 Eh
Sum of electronic and thermal Energies -1277.192569 Eh
Sum of electronic and thermal Enthalpies -1277.191625 Eh
Sum of electronic and thermal Free Energies -1277.267941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3593 -16.3316 -4.1906 18.3968

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3862 -164.3407 -143.6757 -0.2430 -10.5857 6.8643

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