GENERAL INFO

Title: 000065629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 Cl 2 N 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: -2802.22707907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0961 0.5360 2.5707 3.3600

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6078 -154.0620 -167.9204 3.7916 -9.3905 4.7202

JOB |

Energies

Energy Value Units
SCF Done: -2802.22702158 Eh
Zero-point correction 0.244128 Eh
Thermal correction to Energy 0.268313 Eh
Thermal correction to Enthalpy 0.269257 Eh
Thermal correction to Gibbs Free Energy 0.184810 Eh
Sum of electronic and zero-point Energies -2801.982894 Eh
Sum of electronic and thermal Energies -2801.958709 Eh
Sum of electronic and thermal Enthalpies -2801.957764 Eh
Sum of electronic and thermal Free Energies -2802.042211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0564 -0.2970 -2.6403 3.3598

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8155 -155.7989 -164.7643 -6.9244 -9.1406 -6.4680

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