GENERAL INFO

Title: 000016407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 Cl 2 N 1 O 1 P 1 S 2
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: -2422.41648055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3991 -3.7793 -0.1983 4.4808

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2587 -133.1451 -119.7788 -10.2119 1.4049 -5.6500

JOB |

Energies

Energy Value Units
SCF Done: -2422.41641953 Eh
Zero-point correction 0.182589 Eh
Thermal correction to Energy 0.199472 Eh
Thermal correction to Enthalpy 0.200417 Eh
Thermal correction to Gibbs Free Energy 0.134532 Eh
Sum of electronic and zero-point Energies -2422.233830 Eh
Sum of electronic and thermal Energies -2422.216947 Eh
Sum of electronic and thermal Enthalpies -2422.216003 Eh
Sum of electronic and thermal Free Energies -2422.281888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8960 1.3071 1.7848 4.4803

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3167 -133.6686 -118.4475 8.8207 -3.7168 -6.8130

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