GENERAL INFO

Title: 000100738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 1 N 4 O 2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -1178.03895035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3949 0.4741 -0.2172 7.4133

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8019 -100.3807 -107.3863 -1.2209 -0.8463 1.8734

JOB |

Energies

Energy Value Units
SCF Done: -1178.03895005 Eh
Zero-point correction 0.201048 Eh
Thermal correction to Energy 0.216669 Eh
Thermal correction to Enthalpy 0.217614 Eh
Thermal correction to Gibbs Free Energy 0.154337 Eh
Sum of electronic and zero-point Energies -1177.837902 Eh
Sum of electronic and thermal Energies -1177.822281 Eh
Sum of electronic and thermal Enthalpies -1177.821336 Eh
Sum of electronic and thermal Free Energies -1177.884613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2983 -1.1750 0.5567 7.4132

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3208 -107.3166 -99.4878 -3.3958 2.1632 -0.3137

Report data Creative Commons License
This HTML file Creative Commons License