GENERAL INFO

Title: 000174592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Cl 3 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: -2770.04198536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9572 -0.7971 0.9554 3.2083

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2974 -133.4121 -147.1483 -6.2970 -10.0763 8.0226

JOB |

Energies

Energy Value Units
SCF Done: -2770.04212596 Eh
Zero-point correction 0.197188 Eh
Thermal correction to Energy 0.218097 Eh
Thermal correction to Enthalpy 0.219041 Eh
Thermal correction to Gibbs Free Energy 0.142578 Eh
Sum of electronic and zero-point Energies -2769.844938 Eh
Sum of electronic and thermal Energies -2769.824029 Eh
Sum of electronic and thermal Enthalpies -2769.823085 Eh
Sum of electronic and thermal Free Energies -2769.899548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0667 -0.3315 -0.8789 3.2073

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7888 -136.4588 -148.0789 13.4897 -3.1102 9.3131

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