GENERAL INFO

Title: 000202349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 Cl 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: -1663.42065534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2691 -4.4989 -0.6622 6.2373

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4909 -101.2963 -105.4901 -5.0688 -0.0860 1.0241

JOB |

Energies

Energy Value Units
SCF Done: -1663.42066419 Eh
Zero-point correction 0.233649 Eh
Thermal correction to Energy 0.250088 Eh
Thermal correction to Enthalpy 0.251033 Eh
Thermal correction to Gibbs Free Energy 0.188331 Eh
Sum of electronic and zero-point Energies -1663.187016 Eh
Sum of electronic and thermal Energies -1663.170576 Eh
Sum of electronic and thermal Enthalpies -1663.169632 Eh
Sum of electronic and thermal Free Energies -1663.232333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8825 1.9904 0.5762 6.2368

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6152 -98.7274 -105.5537 -2.5218 -0.6055 0.8438

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