GENERAL INFO

Title: 000147861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 N 6
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: -751.449880343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7419 -4.9292 -0.0001 4.9847

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0793 -86.5474 -99.6960 -1.5425 -0.0005 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -751.449876353 Eh
Zero-point correction 0.179873 Eh
Thermal correction to Energy 0.192984 Eh
Thermal correction to Enthalpy 0.193928 Eh
Thermal correction to Gibbs Free Energy 0.140044 Eh
Sum of electronic and zero-point Energies -751.270003 Eh
Sum of electronic and thermal Energies -751.256892 Eh
Sum of electronic and thermal Enthalpies -751.255948 Eh
Sum of electronic and thermal Free Energies -751.309832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6863 -4.9373 0.0001 4.9848

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0747 -87.1086 -99.6960 1.3784 -0.0005 -0.0003

Report data Creative Commons License
This HTML file Creative Commons License