GENERAL INFO

Title: 000205587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14ClO3PS
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: -1813.47346957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9991 -1.0927 -0.0190 2.2783

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0283 -101.8943 -127.5509 6.1405 3.0052 0.2673

JOB |

Energies

Energy Value Units
SCF Done: -1813.47331553 Eh
Zero-point correction 0.223919 Eh
Thermal correction to Energy 0.241336 Eh
Thermal correction to Enthalpy 0.242280 Eh
Thermal correction to Gibbs Free Energy 0.175281 Eh
Sum of electronic and zero-point Energies -1813.249397 Eh
Sum of electronic and thermal Energies -1813.231980 Eh
Sum of electronic and thermal Enthalpies -1813.231035 Eh
Sum of electronic and thermal Free Energies -1813.298034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1836 -0.5810 -0.2734 2.2761

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7220 -99.0328 -126.7242 -5.3171 4.5502 1.3729

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