GENERAL INFO

Title: 000090502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57334
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: -2061.17420045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4037 -4.6190 -0.5641 5.2375

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3122 -122.1161 -122.0706 -5.3820 -6.8794 0.3977

JOB |

Energies

Energy Value Units
SCF Done: -2061.17412066 Eh
Zero-point correction 0.217634 Eh
Thermal correction to Energy 0.236623 Eh
Thermal correction to Enthalpy 0.237567 Eh
Thermal correction to Gibbs Free Energy 0.163851 Eh
Sum of electronic and zero-point Energies -2060.956487 Eh
Sum of electronic and thermal Energies -2060.937497 Eh
Sum of electronic and thermal Enthalpies -2060.936553 Eh
Sum of electronic and thermal Free Energies -2061.010270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8371 3.1110 -1.7417 5.2378

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7086 -117.8996 -121.4822 -3.5836 5.5555 -3.7261

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