GENERAL INFO

Title: 000017724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 1 Cl 2 N 3 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: -1273.89016032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -6.4302 0.0012 6.4302

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0676 -68.7158 -63.0107 0.0001 0.0000 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1273.89016033 Eh
Zero-point correction 0.047143 Eh
Thermal correction to Energy 0.055024 Eh
Thermal correction to Enthalpy 0.055968 Eh
Thermal correction to Gibbs Free Energy 0.013018 Eh
Sum of electronic and zero-point Energies -1273.843018 Eh
Sum of electronic and thermal Energies -1273.835137 Eh
Sum of electronic and thermal Enthalpies -1273.834193 Eh
Sum of electronic and thermal Free Energies -1273.877142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -6.4302 0.0012 6.4302

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0676 -73.6774 -63.0107 -0.0001 0.0000 0.0018

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