GENERAL INFO

Title: 000165823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 Cl 1 S 1
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: -1553.12972348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3903 1.3363 2.7064 3.3232

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6320 -117.7080 -137.8489 9.9184 18.6966 0.2385

JOB |

Energies

Energy Value Units
SCF Done: -1553.12971120 Eh
Zero-point correction 0.294519 Eh
Thermal correction to Energy 0.313068 Eh
Thermal correction to Enthalpy 0.314012 Eh
Thermal correction to Gibbs Free Energy 0.244514 Eh
Sum of electronic and zero-point Energies -1552.835192 Eh
Sum of electronic and thermal Energies -1552.816643 Eh
Sum of electronic and thermal Enthalpies -1552.815699 Eh
Sum of electronic and thermal Free Energies -1552.885198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4352 -1.3503 2.6760 3.3232

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4165 -118.2385 -136.2558 9.0444 -17.3667 -0.3162

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