GENERAL INFO

Title: 000036157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24008
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: -1868.30313870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5146 -3.3949 3.0861 5.7794

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1965 -175.9966 -154.9146 -11.2934 7.1504 -1.5865

JOB |

Energies

Energy Value Units
SCF Done: -1868.30307162 Eh
Zero-point correction 0.344016 Eh
Thermal correction to Energy 0.367609 Eh
Thermal correction to Enthalpy 0.368554 Eh
Thermal correction to Gibbs Free Energy 0.287376 Eh
Sum of electronic and zero-point Energies -1867.959056 Eh
Sum of electronic and thermal Energies -1867.935462 Eh
Sum of electronic and thermal Enthalpies -1867.934518 Eh
Sum of electronic and thermal Free Energies -1868.015696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5236 3.2420 -3.2364 5.7794

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2171 -176.3395 -155.1985 11.5400 -7.9318 0.1453

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