GENERAL INFO

Title: 000200523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 Cl 1 N 2 O 5 P 1 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: -2269.28409288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0054 3.9839 -1.1759 8.1443

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7886 -157.6533 -175.1817 -17.1564 4.3285 -3.2254

JOB |

Energies

Energy Value Units
SCF Done: -2269.28413229 Eh
Zero-point correction 0.380280 Eh
Thermal correction to Energy 0.410384 Eh
Thermal correction to Enthalpy 0.411328 Eh
Thermal correction to Gibbs Free Energy 0.313838 Eh
Sum of electronic and zero-point Energies -2268.903853 Eh
Sum of electronic and thermal Energies -2268.873749 Eh
Sum of electronic and thermal Enthalpies -2268.872804 Eh
Sum of electronic and thermal Free Energies -2268.970294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9539 1.2288 -1.2389 8.1431

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1586 -149.0526 -175.8474 -1.5188 2.8784 -2.4204

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