GENERAL INFO

Title: 000200099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 Cl 2 N 2 O 1 P 1 S 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: -2079.70177070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3197 0.8837 3.7317 5.7764

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8096 -126.4304 -113.3137 -0.3150 -9.5655 -2.3600

JOB |

Energies

Energy Value Units
SCF Done: -2079.70173154 Eh
Zero-point correction 0.197884 Eh
Thermal correction to Energy 0.213372 Eh
Thermal correction to Enthalpy 0.214317 Eh
Thermal correction to Gibbs Free Energy 0.152306 Eh
Sum of electronic and zero-point Energies -2079.503848 Eh
Sum of electronic and thermal Energies -2079.488359 Eh
Sum of electronic and thermal Enthalpies -2079.487415 Eh
Sum of electronic and thermal Free Energies -2079.549425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3406 -3.6290 -4.4794 5.7750

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4935 -103.0466 -109.1974 4.7717 6.8909 11.7278

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