GENERAL INFO

Title: 000135463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 Cl 1 O 2 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: -2023.34595611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0584 -0.3594 1.2249 2.4221

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6586 -112.9452 -117.8633 -4.9356 -2.3580 3.2957

JOB |

Energies

Energy Value Units
SCF Done: -2023.34559917 Eh
Zero-point correction 0.225934 Eh
Thermal correction to Energy 0.244296 Eh
Thermal correction to Enthalpy 0.245241 Eh
Thermal correction to Gibbs Free Energy 0.175826 Eh
Sum of electronic and zero-point Energies -2023.119665 Eh
Sum of electronic and thermal Energies -2023.101303 Eh
Sum of electronic and thermal Enthalpies -2023.100358 Eh
Sum of electronic and thermal Free Energies -2023.169773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8074 -1.4198 0.7668 2.4229

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8314 -113.6725 -113.1220 -7.9485 -3.6456 5.1472

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