GENERAL INFO

Title: 000210350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 Cl 1 N 1 O 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2003.30473028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2183 0.7869 0.2237 2.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9166 -134.2906 -132.1805 11.0574 -3.0568 3.4731

JOB |

Energies

Energy Value Units
SCF Done: -2003.30470671 Eh
Zero-point correction 0.282834 Eh
Thermal correction to Energy 0.305943 Eh
Thermal correction to Enthalpy 0.306887 Eh
Thermal correction to Gibbs Free Energy 0.224785 Eh
Sum of electronic and zero-point Energies -2003.021873 Eh
Sum of electronic and thermal Energies -2002.998764 Eh
Sum of electronic and thermal Enthalpies -2002.997820 Eh
Sum of electronic and thermal Free Energies -2003.079921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1940 0.8472 -0.2412 2.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8680 -133.3310 -132.3503 -10.3479 -3.8639 -3.5633

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