GENERAL INFO

Title: 000153553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 Cl 1 N 1 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: -1606.73151010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2498 -4.1311 1.1582 4.2976

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1257 -117.8305 -124.8750 -3.8190 -4.3924 10.8147

JOB |

Energies

Energy Value Units
SCF Done: -1606.73138820 Eh
Zero-point correction 0.309145 Eh
Thermal correction to Energy 0.329266 Eh
Thermal correction to Enthalpy 0.330210 Eh
Thermal correction to Gibbs Free Energy 0.257878 Eh
Sum of electronic and zero-point Energies -1606.422243 Eh
Sum of electronic and thermal Energies -1606.402122 Eh
Sum of electronic and thermal Enthalpies -1606.401178 Eh
Sum of electronic and thermal Free Energies -1606.473510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0622 3.9637 -1.2782 4.2980

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4722 -115.4236 -125.9149 1.0469 2.6214 11.0476

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