GENERAL INFO

Title: 000054112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 Cl 2 N 1 O 2 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: -2099.56624855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4838 -3.6366 -1.5889 3.9980

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1963 -113.1446 -113.3050 10.4768 8.9270 -1.8554

JOB |

Energies

Energy Value Units
SCF Done: -2099.56621349 Eh
Zero-point correction 0.186143 Eh
Thermal correction to Energy 0.202025 Eh
Thermal correction to Enthalpy 0.202969 Eh
Thermal correction to Gibbs Free Energy 0.139756 Eh
Sum of electronic and zero-point Energies -2099.380070 Eh
Sum of electronic and thermal Energies -2099.364189 Eh
Sum of electronic and thermal Enthalpies -2099.363244 Eh
Sum of electronic and thermal Free Energies -2099.426458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8747 0.9157 0.3652 3.9981

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5589 -122.0429 -109.1390 9.8955 -3.4958 -2.9208

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