GENERAL INFO

Title: 000095944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 Cl 1 O 3 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: -1661.24859172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4609 -0.4041 0.6231 1.6388

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9020 -92.1976 -103.3802 1.0953 5.0925 1.2460

JOB |

Energies

Energy Value Units
SCF Done: -1661.24847789 Eh
Zero-point correction 0.200730 Eh
Thermal correction to Energy 0.217059 Eh
Thermal correction to Enthalpy 0.218003 Eh
Thermal correction to Gibbs Free Energy 0.154017 Eh
Sum of electronic and zero-point Energies -1661.047748 Eh
Sum of electronic and thermal Energies -1661.031419 Eh
Sum of electronic and thermal Enthalpies -1661.030475 Eh
Sum of electronic and thermal Free Energies -1661.094461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3834 0.4899 -0.7300 1.6391

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6720 -88.0829 -103.3050 -5.2681 5.2074 -1.2656

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