GENERAL INFO

Title: 000296081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28O6S2
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: -2062.39564232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6463 1.8604 -2.8969 6.6132

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4570 -210.8000 -195.8292 -6.9725 -2.2227 -10.0815

JOB |

Energies

Energy Value Units
SCF Done: -2062.39559096 Eh
Zero-point correction 0.447637 Eh
Thermal correction to Energy 0.480129 Eh
Thermal correction to Enthalpy 0.481073 Eh
Thermal correction to Gibbs Free Energy 0.379233 Eh
Sum of electronic and zero-point Energies -2061.947954 Eh
Sum of electronic and thermal Energies -2061.915462 Eh
Sum of electronic and thermal Enthalpies -2061.914518 Eh
Sum of electronic and thermal Free Energies -2062.016358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3338 -2.1619 3.2566 6.6128

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2704 -211.3514 -195.0850 2.7049 4.9247 -10.0620

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