GENERAL INFO

Title: 000171100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1529.09865882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2009 1.2382 -0.6989 5.3918

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5417 -119.5165 -117.0585 4.2022 -3.4722 2.8753

JOB |

Energies

Energy Value Units
SCF Done: -1529.09862922 Eh
Zero-point correction 0.257027 Eh
Thermal correction to Energy 0.276513 Eh
Thermal correction to Enthalpy 0.277457 Eh
Thermal correction to Gibbs Free Energy 0.203987 Eh
Sum of electronic and zero-point Energies -1528.841602 Eh
Sum of electronic and thermal Energies -1528.822116 Eh
Sum of electronic and thermal Enthalpies -1528.821172 Eh
Sum of electronic and thermal Free Energies -1528.894642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1604 -0.5655 1.4550 5.3913

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7155 -117.5253 -117.8155 5.0757 -0.2678 3.1179

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