GENERAL INFO

Title: 000246188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20Cl2N2O2S2
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: -2406.18499537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0324 -0.0212 -4.5145 4.5147

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6205 -140.0934 -153.5620 7.3751 0.0371 -0.1505

JOB |

Energies

Energy Value Units
SCF Done: -2406.18492684 Eh
Zero-point correction 0.308881 Eh
Thermal correction to Energy 0.332365 Eh
Thermal correction to Enthalpy 0.333309 Eh
Thermal correction to Gibbs Free Energy 0.252698 Eh
Sum of electronic and zero-point Energies -2405.876046 Eh
Sum of electronic and thermal Energies -2405.852562 Eh
Sum of electronic and thermal Enthalpies -2405.851617 Eh
Sum of electronic and thermal Free Energies -2405.932228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0077 -4.5144 0.0002 4.5144

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4709 -157.2241 -138.2374 -0.0179 -2.3414 0.0284

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