GENERAL INFO

Title: 000180562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 Cl 1 N 2 O 5 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: -1962.10306685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0529 2.9600 2.3646 4.3090

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8966 -155.0384 -173.9737 -5.4854 -7.1430 1.0672

JOB |

Energies

Energy Value Units
SCF Done: -1962.10307258 Eh
Zero-point correction 0.311267 Eh
Thermal correction to Energy 0.335712 Eh
Thermal correction to Enthalpy 0.336656 Eh
Thermal correction to Gibbs Free Energy 0.253915 Eh
Sum of electronic and zero-point Energies -1961.791805 Eh
Sum of electronic and thermal Energies -1961.767361 Eh
Sum of electronic and thermal Enthalpies -1961.766417 Eh
Sum of electronic and thermal Free Energies -1961.849158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8811 -3.8420 0.5241 4.3098

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6605 -165.2326 -164.9274 8.9824 2.0566 -8.7464

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