GENERAL INFO

Title: 000018023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -1662.24024843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3212 -2.1310 -0.6045 6.6981

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8003 -99.3968 -103.6429 -3.1480 0.3926 0.4975

JOB |

Energies

Energy Value Units
SCF Done: -1662.24030776 Eh
Zero-point correction 0.213991 Eh
Thermal correction to Energy 0.228138 Eh
Thermal correction to Enthalpy 0.229082 Eh
Thermal correction to Gibbs Free Energy 0.172627 Eh
Sum of electronic and zero-point Energies -1662.026317 Eh
Sum of electronic and thermal Energies -1662.012170 Eh
Sum of electronic and thermal Enthalpies -1662.011226 Eh
Sum of electronic and thermal Free Energies -1662.067681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5239 1.4190 0.5319 6.6976

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9341 -98.6446 -103.6826 0.6823 -0.6213 0.4844

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