GENERAL INFO

Title: 000290040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22ClNS2
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: -1856.52796329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4504 0.8311 0.6333 3.6051

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0212 -139.1937 -127.9212 -5.3113 5.7822 -2.2770

JOB |

Energies

Energy Value Units
SCF Done: -1856.52794881 Eh
Zero-point correction 0.326831 Eh
Thermal correction to Energy 0.348795 Eh
Thermal correction to Enthalpy 0.349739 Eh
Thermal correction to Gibbs Free Energy 0.272868 Eh
Sum of electronic and zero-point Energies -1856.201118 Eh
Sum of electronic and thermal Energies -1856.179154 Eh
Sum of electronic and thermal Enthalpies -1856.178210 Eh
Sum of electronic and thermal Free Energies -1856.255081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3386 -1.2811 -0.4567 3.6050

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5563 -139.7563 -127.3804 3.0072 -6.5284 1.2749

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