GENERAL INFO

Title: 000064589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 Cl 1 N 2 O 4 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: -1814.31037952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2123 4.2693 1.7781 4.6297

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0354 -157.2578 -139.8522 14.5096 8.8216 -3.2548

JOB |

Energies

Energy Value Units
SCF Done: -1814.31033635 Eh
Zero-point correction 0.365888 Eh
Thermal correction to Energy 0.386474 Eh
Thermal correction to Enthalpy 0.387418 Eh
Thermal correction to Gibbs Free Energy 0.315616 Eh
Sum of electronic and zero-point Energies -1813.944448 Eh
Sum of electronic and thermal Energies -1813.923863 Eh
Sum of electronic and thermal Enthalpies -1813.922918 Eh
Sum of electronic and thermal Free Energies -1813.994720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2340 3.9583 2.3902 4.6299

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0531 -154.5569 -140.8889 11.1394 9.9444 -5.0896

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