GENERAL INFO

Title: 000057336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 Cl 2 N 2 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: -1300.68742913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0427 -0.4568 -4.7749 4.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0005 -78.1797 -67.8807 0.1596 -0.1123 -3.1846

JOB |

Energies

Energy Value Units
SCF Done: -1300.68744724 Eh
Zero-point correction 0.154625 Eh
Thermal correction to Energy 0.166827 Eh
Thermal correction to Enthalpy 0.167771 Eh
Thermal correction to Gibbs Free Energy 0.113175 Eh
Sum of electronic and zero-point Energies -1300.532823 Eh
Sum of electronic and thermal Energies -1300.520620 Eh
Sum of electronic and thermal Enthalpies -1300.519676 Eh
Sum of electronic and thermal Free Energies -1300.574273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0283 3.1216 3.6423 4.7971

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0005 -67.5881 -76.0456 -0.0693 0.0204 6.3872

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