GENERAL INFO

Title: 000052508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 Cl 1 N 3 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: -1868.08161217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5451 -6.6744 -4.2685 8.6796

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1206 -157.7163 -156.2532 -7.8004 -16.4260 -7.4564

JOB |

Energies

Energy Value Units
SCF Done: -1868.08149782 Eh
Zero-point correction 0.342011 Eh
Thermal correction to Energy 0.364218 Eh
Thermal correction to Enthalpy 0.365162 Eh
Thermal correction to Gibbs Free Energy 0.288929 Eh
Sum of electronic and zero-point Energies -1867.739486 Eh
Sum of electronic and thermal Energies -1867.717280 Eh
Sum of electronic and thermal Enthalpies -1867.716335 Eh
Sum of electronic and thermal Free Energies -1867.792569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5651 6.1294 5.0050 8.6793

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4884 -155.2237 -158.8485 2.9269 15.0418 -7.2704

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