GENERAL INFO

Title: 000237751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15ClS2
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: -1683.50643449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1210 -0.0016 -2.3443 2.3474

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5043 -96.5402 -100.1104 -0.1075 3.5855 0.0344

JOB |

Energies

Energy Value Units
SCF Done: -1683.50643332 Eh
Zero-point correction 0.229211 Eh
Thermal correction to Energy 0.246145 Eh
Thermal correction to Enthalpy 0.247089 Eh
Thermal correction to Gibbs Free Energy 0.180654 Eh
Sum of electronic and zero-point Energies -1683.277222 Eh
Sum of electronic and thermal Energies -1683.260288 Eh
Sum of electronic and thermal Enthalpies -1683.259344 Eh
Sum of electronic and thermal Free Energies -1683.325780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1416 -0.0031 2.3431 2.3474

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5518 -96.5400 -99.7795 -0.0856 3.2509 -0.0105

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