GENERAL INFO

Title: 000129762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 Cl 1 N 1 O 5 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: -1754.44365259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0893 -1.9203 3.7003 5.1888

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3838 -156.4284 -134.4516 10.4602 25.8510 3.2490

JOB |

Energies

Energy Value Units
SCF Done: -1754.44362229 Eh
Zero-point correction 0.270307 Eh
Thermal correction to Energy 0.291633 Eh
Thermal correction to Enthalpy 0.292577 Eh
Thermal correction to Gibbs Free Energy 0.214756 Eh
Sum of electronic and zero-point Energies -1754.173315 Eh
Sum of electronic and thermal Energies -1754.151989 Eh
Sum of electronic and thermal Enthalpies -1754.151045 Eh
Sum of electronic and thermal Free Energies -1754.228866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9630 2.1694 3.6664 5.1892

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3506 -158.9743 -134.7787 8.6426 -24.5870 -1.7621

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