GENERAL INFO

Title: 000074749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 Cl 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: -2061.17522623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4026 -0.9771 -2.7930 4.5092

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8161 -106.4158 -131.4609 4.3188 5.1933 0.5465

JOB |

Energies

Energy Value Units
SCF Done: -2061.17522020 Eh
Zero-point correction 0.216959 Eh
Thermal correction to Energy 0.236044 Eh
Thermal correction to Enthalpy 0.236988 Eh
Thermal correction to Gibbs Free Energy 0.166855 Eh
Sum of electronic and zero-point Energies -2060.958261 Eh
Sum of electronic and thermal Energies -2060.939176 Eh
Sum of electronic and thermal Enthalpies -2060.938232 Eh
Sum of electronic and thermal Free Energies -2061.008366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3804 1.3859 -2.6448 4.5103

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2593 -107.4672 -129.9841 5.2875 -4.8700 4.1036

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