GENERAL INFO

Title: 000236206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6ClN3O
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: -931.070686047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4417 0.2649 0.8326 2.5934

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5047 -67.1080 -72.8544 4.4040 -5.2645 0.5536

JOB |

Energies

Energy Value Units
SCF Done: -931.070661445 Eh
Zero-point correction 0.119497 Eh
Thermal correction to Energy 0.129962 Eh
Thermal correction to Enthalpy 0.130906 Eh
Thermal correction to Gibbs Free Energy 0.082149 Eh
Sum of electronic and zero-point Energies -930.951164 Eh
Sum of electronic and thermal Energies -930.940700 Eh
Sum of electronic and thermal Enthalpies -930.939756 Eh
Sum of electronic and thermal Free Energies -930.988512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3463 -0.7272 -0.8314 2.5933

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1273 -67.6036 -70.6201 -4.5906 -1.7433 -2.7287

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