GENERAL INFO

Title: 000060629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 Cl 1 N 3 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: -2268.47674753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5042 0.2639 -6.4438 6.4689

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7018 -158.9746 -179.1807 -5.2950 12.3090 -20.9092

JOB |

Energies

Energy Value Units
SCF Done: -2268.47674435 Eh
Zero-point correction 0.383306 Eh
Thermal correction to Energy 0.412535 Eh
Thermal correction to Enthalpy 0.413480 Eh
Thermal correction to Gibbs Free Energy 0.317696 Eh
Sum of electronic and zero-point Energies -2268.093438 Eh
Sum of electronic and thermal Energies -2268.064209 Eh
Sum of electronic and thermal Enthalpies -2268.063265 Eh
Sum of electronic and thermal Free Energies -2268.159048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6541 0.4418 6.4209 6.4693

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8463 -165.7896 -174.1268 -2.2154 -19.8743 -16.7953

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