GENERAL INFO

Title: 000182154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 N 1 O 10 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: -1943.12257759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7344 1.9262 -3.4718 4.8208

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2082 -179.7485 -198.5657 -34.5934 3.8699 8.8499

JOB |

Energies

Energy Value Units
SCF Done: -1943.12246104 Eh
Zero-point correction 0.448310 Eh
Thermal correction to Energy 0.480716 Eh
Thermal correction to Enthalpy 0.481661 Eh
Thermal correction to Gibbs Free Energy 0.382540 Eh
Sum of electronic and zero-point Energies -1942.674151 Eh
Sum of electronic and thermal Energies -1942.641745 Eh
Sum of electronic and thermal Enthalpies -1942.640800 Eh
Sum of electronic and thermal Free Energies -1942.739921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7282 3.8778 -0.8749 4.8214

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5410 -199.6531 -184.0602 -27.2438 -22.1873 6.8141

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