GENERAL INFO

Title: 000099986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 2 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: -1796.81296387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2062 1.4682 -0.2408 4.4616

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7492 -104.3539 -103.8517 -19.5576 3.8845 1.3516

JOB |

Energies

Energy Value Units
SCF Done: -1796.81299714 Eh
Zero-point correction 0.184741 Eh
Thermal correction to Energy 0.199935 Eh
Thermal correction to Enthalpy 0.200880 Eh
Thermal correction to Gibbs Free Energy 0.140944 Eh
Sum of electronic and zero-point Energies -1796.628256 Eh
Sum of electronic and thermal Energies -1796.613062 Eh
Sum of electronic and thermal Enthalpies -1796.612118 Eh
Sum of electronic and thermal Free Energies -1796.672053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7435 2.3683 -0.5326 4.4617

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4583 -96.5129 -103.2268 -19.6780 1.1101 -1.3633

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