GENERAL INFO

Title: 000006194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -1545.34995981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7330 3.6373 -5.3324 6.4963

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2593 -107.2014 -96.5885 -2.7156 -6.3982 -4.0070

JOB |

Energies

Energy Value Units
SCF Done: -1545.34996643 Eh
Zero-point correction 0.195417 Eh
Thermal correction to Energy 0.210576 Eh
Thermal correction to Enthalpy 0.211520 Eh
Thermal correction to Gibbs Free Energy 0.150487 Eh
Sum of electronic and zero-point Energies -1545.154549 Eh
Sum of electronic and thermal Energies -1545.139391 Eh
Sum of electronic and thermal Enthalpies -1545.138446 Eh
Sum of electronic and thermal Free Energies -1545.199479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8966 5.3988 3.5001 6.4963

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5375 -102.6650 -99.7885 2.4915 -0.8943 6.1220

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