GENERAL INFO

Title: 000117599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Cl 1 N 6 O 1
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: -1251.54261760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2401 -0.5220 -2.3245 3.2702

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1674 -119.5788 -104.2496 17.6037 4.0138 6.1562

JOB |

Energies

Energy Value Units
SCF Done: -1251.54258048 Eh
Zero-point correction 0.234579 Eh
Thermal correction to Energy 0.252878 Eh
Thermal correction to Enthalpy 0.253822 Eh
Thermal correction to Gibbs Free Energy 0.184752 Eh
Sum of electronic and zero-point Energies -1251.308001 Eh
Sum of electronic and thermal Energies -1251.289703 Eh
Sum of electronic and thermal Enthalpies -1251.288759 Eh
Sum of electronic and thermal Free Energies -1251.357829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5314 -0.1860 2.0622 3.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8713 -121.7400 -105.4294 -16.2338 2.4859 -1.8449

Report data Creative Commons License
This HTML file Creative Commons License