GENERAL INFO

Title: 000113890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 Cl 1 N 1 S 2
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: -1853.33860953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0791 -0.0833 -0.0593 6.0799

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3140 -95.3942 -128.9013 5.6617 0.7556 2.2572

JOB |

Energies

Energy Value Units
SCF Done: -1853.33861750 Eh
Zero-point correction 0.276139 Eh
Thermal correction to Energy 0.295641 Eh
Thermal correction to Enthalpy 0.296585 Eh
Thermal correction to Gibbs Free Energy 0.227032 Eh
Sum of electronic and zero-point Energies -1853.062479 Eh
Sum of electronic and thermal Energies -1853.042977 Eh
Sum of electronic and thermal Enthalpies -1853.042033 Eh
Sum of electronic and thermal Free Energies -1853.111585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2626 1.7914 -0.4672 6.5305

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5836 -95.9468 -128.8893 -1.3830 2.0350 1.5286

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