GENERAL INFO

Title: 000118381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Cl 2 N 3 O 2
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: -1620.19368253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2320 0.8152 5.0923 7.3464

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9976 -111.6642 -115.8442 -0.1245 5.8161 6.0199

JOB |

Energies

Energy Value Units
SCF Done: -1620.19367562 Eh
Zero-point correction 0.179474 Eh
Thermal correction to Energy 0.196242 Eh
Thermal correction to Enthalpy 0.197187 Eh
Thermal correction to Gibbs Free Energy 0.134115 Eh
Sum of electronic and zero-point Energies -1620.014201 Eh
Sum of electronic and thermal Energies -1619.997433 Eh
Sum of electronic and thermal Enthalpies -1619.996489 Eh
Sum of electronic and thermal Free Energies -1620.059560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2393 4.0111 -3.2304 7.3467

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9826 -105.8938 -119.4428 -5.9635 6.0859 0.8767

Report data Creative Commons License
This HTML file Creative Commons License