GENERAL INFO

Title: 000060627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -2229.22714374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4868 2.5389 -1.6090 5.4006

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1865 -148.3597 -178.1456 -11.7117 -5.1675 3.4721

JOB |

Energies

Energy Value Units
SCF Done: -2229.22708357 Eh
Zero-point correction 0.355401 Eh
Thermal correction to Energy 0.383343 Eh
Thermal correction to Enthalpy 0.384287 Eh
Thermal correction to Gibbs Free Energy 0.290541 Eh
Sum of electronic and zero-point Energies -2228.871682 Eh
Sum of electronic and thermal Energies -2228.843740 Eh
Sum of electronic and thermal Enthalpies -2228.842796 Eh
Sum of electronic and thermal Free Energies -2228.936543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9840 -3.1349 -1.8612 5.4003

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8720 -140.8678 -178.1364 -14.8095 3.7786 0.1383

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