GENERAL INFO

Title: 000227302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11Cl2NO4S
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: -2212.40681789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1203 -0.6525 -4.7018 4.8773

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2769 -143.4672 -151.4645 13.8330 -9.5309 -8.2307

JOB |

Energies

Energy Value Units
SCF Done: -2212.40675091 Eh
Zero-point correction 0.222148 Eh
Thermal correction to Energy 0.244089 Eh
Thermal correction to Enthalpy 0.245033 Eh
Thermal correction to Gibbs Free Energy 0.165004 Eh
Sum of electronic and zero-point Energies -2212.184603 Eh
Sum of electronic and thermal Energies -2212.162662 Eh
Sum of electronic and thermal Enthalpies -2212.161718 Eh
Sum of electronic and thermal Free Energies -2212.241747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7737 -1.7406 4.4890 4.8764

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7730 -135.7076 -154.7036 -13.8599 -1.0057 -2.6652

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