GENERAL INFO

Title: 000117026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 Cl 1 N 1 O 3 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: -1564.89052475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4547 -3.3351 -3.6205 7.3474

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8948 -117.5844 -112.0038 -19.2336 19.7283 -3.2432

JOB |

Energies

Energy Value Units
SCF Done: -1564.89047543 Eh
Zero-point correction 0.231826 Eh
Thermal correction to Energy 0.251074 Eh
Thermal correction to Enthalpy 0.252018 Eh
Thermal correction to Gibbs Free Energy 0.179653 Eh
Sum of electronic and zero-point Energies -1564.658649 Eh
Sum of electronic and thermal Energies -1564.639402 Eh
Sum of electronic and thermal Enthalpies -1564.638457 Eh
Sum of electronic and thermal Free Energies -1564.710823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6809 2.0318 -4.1933 7.3474

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6660 -114.9298 -122.0725 -26.7639 -7.9075 -3.1162

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