GENERAL INFO

Title: 000187919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 Cl 5 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: -3728.04141884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8744 0.9530 1.3384 4.2083

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1332 -169.8680 -184.2322 5.3495 -5.8012 -3.1667

JOB |

Energies

Energy Value Units
SCF Done: -3728.04122608 Eh
Zero-point correction 0.205878 Eh
Thermal correction to Energy 0.230828 Eh
Thermal correction to Enthalpy 0.231772 Eh
Thermal correction to Gibbs Free Energy 0.145830 Eh
Sum of electronic and zero-point Energies -3727.835348 Eh
Sum of electronic and thermal Energies -3727.810398 Eh
Sum of electronic and thermal Enthalpies -3727.809454 Eh
Sum of electronic and thermal Free Energies -3727.895396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9721 0.5160 -1.2997 4.2111

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2075 -168.4632 -184.4815 -5.3012 -6.1166 1.8764

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