GENERAL INFO

Title: 000116607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 Cl 1 N 1 O 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: -1417.12805340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8957 4.1838 -1.3563 4.7893

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0654 -108.8826 -106.5973 15.0542 -8.8678 1.0034

JOB |

Energies

Energy Value Units
SCF Done: -1417.12808501 Eh
Zero-point correction 0.270822 Eh
Thermal correction to Energy 0.288804 Eh
Thermal correction to Enthalpy 0.289748 Eh
Thermal correction to Gibbs Free Energy 0.220324 Eh
Sum of electronic and zero-point Energies -1416.857263 Eh
Sum of electronic and thermal Energies -1416.839281 Eh
Sum of electronic and thermal Enthalpies -1416.838337 Eh
Sum of electronic and thermal Free Energies -1416.907761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9386 4.3363 -0.6144 4.7895

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8334 -109.1431 -106.4492 14.7607 -5.9514 0.7807

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