GENERAL INFO

Title: 000253207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8ClN5
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: -1156.78476379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6116 0.4775 1.4592 2.2259

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9910 -102.0439 -107.7766 18.0470 3.9161 -2.0311

JOB |

Energies

Energy Value Units
SCF Done: -1156.78476950 Eh
Zero-point correction 0.178222 Eh
Thermal correction to Energy 0.191598 Eh
Thermal correction to Enthalpy 0.192543 Eh
Thermal correction to Gibbs Free Energy 0.137017 Eh
Sum of electronic and zero-point Energies -1156.606548 Eh
Sum of electronic and thermal Energies -1156.593171 Eh
Sum of electronic and thermal Enthalpies -1156.592227 Eh
Sum of electronic and thermal Free Energies -1156.647753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6433 -0.3274 1.4655 2.2261

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3209 -100.6747 -108.2389 17.8025 -5.7903 1.7493

Report data Creative Commons License
This HTML file Creative Commons License