GENERAL INFO

Title: 000150755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -1298.43168517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1845 1.7903 0.9266 4.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7074 -76.3486 -82.9298 12.2465 12.8385 -1.4430

JOB |

Energies

Energy Value Units
SCF Done: -1298.43160534 Eh
Zero-point correction 0.180203 Eh
Thermal correction to Energy 0.194519 Eh
Thermal correction to Enthalpy 0.195463 Eh
Thermal correction to Gibbs Free Energy 0.135717 Eh
Sum of electronic and zero-point Energies -1298.251403 Eh
Sum of electronic and thermal Energies -1298.237086 Eh
Sum of electronic and thermal Enthalpies -1298.236142 Eh
Sum of electronic and thermal Free Energies -1298.295888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1961 1.9004 -0.5985 4.6451

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3402 -79.1471 -78.3135 15.2905 2.9929 -3.4838

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