GENERAL INFO

Title: 000245640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20Cl2N2O2S
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: -2122.32646074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5993 2.3408 -0.5651 2.4815

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7005 -141.0443 -145.2077 -11.9009 0.9229 20.2971

JOB |

Energies

Energy Value Units
SCF Done: -2122.32641847 Eh
Zero-point correction 0.323418 Eh
Thermal correction to Energy 0.346270 Eh
Thermal correction to Enthalpy 0.347214 Eh
Thermal correction to Gibbs Free Energy 0.266550 Eh
Sum of electronic and zero-point Energies -2122.003001 Eh
Sum of electronic and thermal Energies -2121.980149 Eh
Sum of electronic and thermal Enthalpies -2121.979204 Eh
Sum of electronic and thermal Free Energies -2122.059869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4486 -2.3842 0.5217 2.4815

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4787 -143.1731 -144.4994 14.4142 0.4822 20.2125

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