GENERAL INFO

Title: 000184867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 8
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: -1016.51901949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5522 -0.0891 -5.4254 5.4541

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2694 -122.7421 -137.9241 -10.6567 10.9894 20.9757

JOB |

Energies

Energy Value Units
SCF Done: -1016.51900898 Eh
Zero-point correction 0.277783 Eh
Thermal correction to Energy 0.296999 Eh
Thermal correction to Enthalpy 0.297943 Eh
Thermal correction to Gibbs Free Energy 0.227228 Eh
Sum of electronic and zero-point Energies -1016.241226 Eh
Sum of electronic and thermal Energies -1016.222010 Eh
Sum of electronic and thermal Enthalpies -1016.221066 Eh
Sum of electronic and thermal Free Energies -1016.291781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4063 0.0548 -5.4380 5.4534

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3548 -126.6139 -140.0492 -8.4803 -5.9615 -23.2136

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