GENERAL INFO

Title: 000122894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 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: -923.389023810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0201 0.6981 0.0006 1.2361

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0838 -100.1788 -130.1747 1.6175 -0.4420 0.4283

JOB |

Energies

Energy Value Units
SCF Done: -923.389022573 Eh
Zero-point correction 0.260699 Eh
Thermal correction to Energy 0.277702 Eh
Thermal correction to Enthalpy 0.278646 Eh
Thermal correction to Gibbs Free Energy 0.214634 Eh
Sum of electronic and zero-point Energies -923.128324 Eh
Sum of electronic and thermal Energies -923.111321 Eh
Sum of electronic and thermal Enthalpies -923.110377 Eh
Sum of electronic and thermal Free Energies -923.174389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0436 0.6624 0.0014 1.2361

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2165 -100.2651 -130.1863 1.2590 -0.0269 -0.0053

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