GENERAL INFO

Title: 000177774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 Cl 1 O 4 P 1 S 3
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: -2723.68071615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1344 3.8595 3.5083 5.2175

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2492 -145.8362 -169.7013 1.3487 -3.0237 -7.4962

JOB |

Energies

Energy Value Units
SCF Done: -2723.68067937 Eh
Zero-point correction 0.256360 Eh
Thermal correction to Energy 0.281530 Eh
Thermal correction to Enthalpy 0.282474 Eh
Thermal correction to Gibbs Free Energy 0.197477 Eh
Sum of electronic and zero-point Energies -2723.424319 Eh
Sum of electronic and thermal Energies -2723.399150 Eh
Sum of electronic and thermal Enthalpies -2723.398206 Eh
Sum of electronic and thermal Free Energies -2723.483202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4847 5.0362 -1.2726 5.2170

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1199 -169.6954 -145.4399 -0.8373 -2.0749 -7.9849

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