GENERAL INFO

Title: 000284990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12Cl2INO2S
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: -2074.09514103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4318 4.3810 -2.0505 5.0445

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3105 -167.5671 -157.0840 -14.7188 3.3201 11.2702

JOB |

Energies

Energy Value Units
SCF Done: -2074.09495198 Eh
Zero-point correction 0.224184 Eh
Thermal correction to Energy 0.246007 Eh
Thermal correction to Enthalpy 0.246951 Eh
Thermal correction to Gibbs Free Energy 0.166726 Eh
Sum of electronic and zero-point Energies -2073.870768 Eh
Sum of electronic and thermal Energies -2073.848945 Eh
Sum of electronic and thermal Enthalpies -2073.848001 Eh
Sum of electronic and thermal Free Energies -2073.928226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1501 4.4351 2.3981 5.0442

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6151 -152.7067 -159.7474 24.2071 11.3585 -10.5000

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