GENERAL INFO

Title: 000152971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 O 6 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: -1666.94105018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1640 3.2313 0.5110 3.9224

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.6047 -181.7704 -166.7623 -31.5971 14.1127 4.6356

JOB |

Energies

Energy Value Units
SCF Done: -1666.94095217 Eh
Zero-point correction 0.497135 Eh
Thermal correction to Energy 0.526613 Eh
Thermal correction to Enthalpy 0.527558 Eh
Thermal correction to Gibbs Free Energy 0.437310 Eh
Sum of electronic and zero-point Energies -1666.443817 Eh
Sum of electronic and thermal Energies -1666.414339 Eh
Sum of electronic and thermal Enthalpies -1666.413395 Eh
Sum of electronic and thermal Free Energies -1666.503642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2709 -3.1278 0.6704 3.9229

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.3397 -179.0099 -165.9214 -29.4711 -12.0437 -2.9482

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