GENERAL INFO

Title: 000089265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1852.33079964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0624 2.0650 -3.7495 4.7515

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3760 -168.9326 -148.0807 6.1090 3.2947 5.0263

JOB |

Energies

Energy Value Units
SCF Done: -1852.33077257 Eh
Zero-point correction 0.362723 Eh
Thermal correction to Energy 0.389943 Eh
Thermal correction to Enthalpy 0.390887 Eh
Thermal correction to Gibbs Free Energy 0.301563 Eh
Sum of electronic and zero-point Energies -1851.968049 Eh
Sum of electronic and thermal Energies -1851.940830 Eh
Sum of electronic and thermal Enthalpies -1851.939885 Eh
Sum of electronic and thermal Free Energies -1852.029210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1237 1.9859 3.7579 4.7514

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2340 -168.3867 -150.1785 -5.5518 2.3013 -5.2717

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