GENERAL INFO

Title: 000065214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 11 Cl 2 O 4 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2347.73659014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2296 -0.1099 -4.5373 4.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5393 -127.5123 -159.1609 3.3447 -1.8855 15.8143

JOB |

Energies

Energy Value Units
SCF Done: -2347.73658853 Eh
Zero-point correction 0.247858 Eh
Thermal correction to Energy 0.270707 Eh
Thermal correction to Enthalpy 0.271652 Eh
Thermal correction to Gibbs Free Energy 0.194630 Eh
Sum of electronic and zero-point Energies -2347.488731 Eh
Sum of electronic and thermal Energies -2347.465881 Eh
Sum of electronic and thermal Enthalpies -2347.464937 Eh
Sum of electronic and thermal Free Energies -2347.541958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6244 1.0110 5.2547 5.3874

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7351 -125.8672 -157.1732 -3.4435 5.1567 16.8202

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