GENERAL INFO

Title: 000113113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 Cl 2 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2196.52489040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2053 -3.9873 -2.2672 5.0894

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4001 -117.2502 -143.1956 22.9872 -14.7566 0.6914

JOB |

Energies

Energy Value Units
SCF Done: -2196.52487092 Eh
Zero-point correction 0.313983 Eh
Thermal correction to Energy 0.338565 Eh
Thermal correction to Enthalpy 0.339509 Eh
Thermal correction to Gibbs Free Energy 0.257802 Eh
Sum of electronic and zero-point Energies -2196.210888 Eh
Sum of electronic and thermal Energies -2196.186306 Eh
Sum of electronic and thermal Enthalpies -2196.185362 Eh
Sum of electronic and thermal Free Energies -2196.267069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4980 3.8488 -1.4544 4.1444

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9601 -108.0634 -143.6380 21.1352 9.9379 -5.0563

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