GENERAL INFO

Title: 000023559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 Cl 1 O 3 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: -2250.69353901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3336 -3.0451 1.2711 3.5591

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9943 -149.1208 -127.1215 -13.3107 10.8216 11.7678

JOB |

Energies

Energy Value Units
SCF Done: -2250.69348894 Eh
Zero-point correction 0.252126 Eh
Thermal correction to Energy 0.274684 Eh
Thermal correction to Enthalpy 0.275628 Eh
Thermal correction to Gibbs Free Energy 0.193178 Eh
Sum of electronic and zero-point Energies -2250.441363 Eh
Sum of electronic and thermal Energies -2250.418805 Eh
Sum of electronic and thermal Enthalpies -2250.417861 Eh
Sum of electronic and thermal Free Energies -2250.500311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7110 0.4617 3.4575 3.5599

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2045 -121.9352 -145.3692 6.7558 17.9903 -2.1153

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