GENERAL INFO

Title: 000004299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 Cl 1 N 2 O 2 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: -1660.37853529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9335 6.2982 -3.1249 7.2918

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1159 -136.9711 -137.1631 10.0473 -12.5025 12.0897

JOB |

Energies

Energy Value Units
SCF Done: -1660.37853342 Eh
Zero-point correction 0.285940 Eh
Thermal correction to Energy 0.306998 Eh
Thermal correction to Enthalpy 0.307942 Eh
Thermal correction to Gibbs Free Energy 0.232389 Eh
Sum of electronic and zero-point Energies -1660.092594 Eh
Sum of electronic and thermal Energies -1660.071536 Eh
Sum of electronic and thermal Enthalpies -1660.070591 Eh
Sum of electronic and thermal Free Energies -1660.146145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9098 -6.4674 -2.7740 7.2917

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7910 -137.4606 -135.4876 10.7235 12.5833 -12.1306

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