GENERAL INFO

Title: 000102172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 O 8 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: -1816.03457754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5387 -6.3177 -2.3762 6.7713

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.0630 -181.6839 -185.6995 -5.7041 -27.1913 5.0562

JOB |

Energies

Energy Value Units
SCF Done: -1816.03429875 Eh
Zero-point correction 0.483782 Eh
Thermal correction to Energy 0.513747 Eh
Thermal correction to Enthalpy 0.514691 Eh
Thermal correction to Gibbs Free Energy 0.424702 Eh
Sum of electronic and zero-point Energies -1815.550516 Eh
Sum of electronic and thermal Energies -1815.520552 Eh
Sum of electronic and thermal Enthalpies -1815.519608 Eh
Sum of electronic and thermal Free Energies -1815.609597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3918 6.7149 0.7784 6.7713

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.4433 -177.3457 -186.9640 8.3233 23.4006 4.9655

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