GENERAL INFO

Title: 000186968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 N 2 O 3 S 3
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: -2308.97822642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2536 -4.5762 1.2221 4.7433

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7682 -183.4789 -183.7089 -1.9994 1.6473 -4.3522

JOB |

Energies

Energy Value Units
SCF Done: -2308.97815573 Eh
Zero-point correction 0.490460 Eh
Thermal correction to Energy 0.523671 Eh
Thermal correction to Enthalpy 0.524615 Eh
Thermal correction to Gibbs Free Energy 0.421739 Eh
Sum of electronic and zero-point Energies -2308.487696 Eh
Sum of electronic and thermal Energies -2308.454484 Eh
Sum of electronic and thermal Enthalpies -2308.453540 Eh
Sum of electronic and thermal Free Energies -2308.556416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1147 -4.7354 -0.2409 4.7430

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5485 -180.7319 -185.2709 3.9018 1.8746 3.7317

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