GENERAL INFO

Title: 000062275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 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: -698.624009718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2455 -0.6170 -0.0008 6.2759

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4814 -92.0798 -96.5393 4.2174 0.0100 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -698.624027614 Eh
Zero-point correction 0.207537 Eh
Thermal correction to Energy 0.220960 Eh
Thermal correction to Enthalpy 0.221904 Eh
Thermal correction to Gibbs Free Energy 0.167467 Eh
Sum of electronic and zero-point Energies -698.416491 Eh
Sum of electronic and thermal Energies -698.403067 Eh
Sum of electronic and thermal Enthalpies -698.402123 Eh
Sum of electronic and thermal Free Energies -698.456560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2616 0.4237 -0.0008 6.2759

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2461 -92.2582 -96.5398 3.3136 -0.0097 0.0022

Report data Creative Commons License
This HTML file Creative Commons License