GENERAL INFO

Title: 000045359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 Cl 1 N 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: -1340.79973563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6427 -0.4906 1.3746 2.1974

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3347 -94.8361 -101.1080 -0.0844 6.6344 -2.7977

JOB |

Energies

Energy Value Units
SCF Done: -1340.79974505 Eh
Zero-point correction 0.246250 Eh
Thermal correction to Energy 0.262298 Eh
Thermal correction to Enthalpy 0.263243 Eh
Thermal correction to Gibbs Free Energy 0.198320 Eh
Sum of electronic and zero-point Energies -1340.553495 Eh
Sum of electronic and thermal Energies -1340.537447 Eh
Sum of electronic and thermal Enthalpies -1340.536502 Eh
Sum of electronic and thermal Free Energies -1340.601425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6690 0.7531 1.2143 2.1971

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5753 -94.2286 -101.2024 -1.4876 -5.0498 1.7680

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