GENERAL INFO

Title: 000179679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 Cl 1 N 1 O 2 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: -1376.94181013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3401 -3.1362 3.0767 4.5933

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6076 -92.5116 -104.1497 -2.7796 13.5761 -1.1415

JOB |

Energies

Energy Value Units
SCF Done: -1376.94170352 Eh
Zero-point correction 0.235539 Eh
Thermal correction to Energy 0.252581 Eh
Thermal correction to Enthalpy 0.253525 Eh
Thermal correction to Gibbs Free Energy 0.187262 Eh
Sum of electronic and zero-point Energies -1376.706165 Eh
Sum of electronic and thermal Energies -1376.689123 Eh
Sum of electronic and thermal Enthalpies -1376.688179 Eh
Sum of electronic and thermal Free Energies -1376.754442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0035 -4.2517 1.4219 4.5941

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9005 -100.0188 -96.1979 11.2052 4.0219 -4.6379

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