GENERAL INFO

Title: 000179943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 Cl 4 O 3 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: -3383.07236470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7285 2.1390 -0.5492 2.3254

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.3176 -164.6346 -186.1377 1.6414 0.1358 -3.9898

JOB |

Energies

Energy Value Units
SCF Done: -3383.07225673 Eh
Zero-point correction 0.244833 Eh
Thermal correction to Energy 0.271376 Eh
Thermal correction to Enthalpy 0.272320 Eh
Thermal correction to Gibbs Free Energy 0.180964 Eh
Sum of electronic and zero-point Energies -3382.827424 Eh
Sum of electronic and thermal Energies -3382.800881 Eh
Sum of electronic and thermal Enthalpies -3382.799936 Eh
Sum of electronic and thermal Free Energies -3382.891292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8430 2.0816 -0.6062 2.3262

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.9845 -165.1407 -185.9997 3.0972 -0.0812 -4.3995

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