GENERAL INFO

Title: 000215918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19ClN2O3S
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: -1812.99739122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6293 0.5352 2.2416 2.3890

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.5779 -147.2165 -158.8326 0.0873 1.6464 4.0643

JOB |

Energies

Energy Value Units
SCF Done: -1812.99739254 Eh
Zero-point correction 0.329713 Eh
Thermal correction to Energy 0.350783 Eh
Thermal correction to Enthalpy 0.351728 Eh
Thermal correction to Gibbs Free Energy 0.276720 Eh
Sum of electronic and zero-point Energies -1812.667680 Eh
Sum of electronic and thermal Energies -1812.646609 Eh
Sum of electronic and thermal Enthalpies -1812.645665 Eh
Sum of electronic and thermal Free Energies -1812.720673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8745 1.8951 1.1627 2.3892

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.4911 -160.0963 -146.0646 -6.1147 -1.4991 0.0707

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