GENERAL INFO

Title: 000174681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107331
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: -1666.92922748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0912 3.9897 2.4189 4.7916

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.7186 -200.6407 -172.4379 -1.5577 2.3106 3.9494

JOB |

Energies

Energy Value Units
SCF Done: -1666.92915343 Eh
Zero-point correction 0.497715 Eh
Thermal correction to Energy 0.527233 Eh
Thermal correction to Enthalpy 0.528177 Eh
Thermal correction to Gibbs Free Energy 0.436172 Eh
Sum of electronic and zero-point Energies -1666.431439 Eh
Sum of electronic and thermal Energies -1666.401921 Eh
Sum of electronic and thermal Enthalpies -1666.400976 Eh
Sum of electronic and thermal Free Energies -1666.492982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2459 3.9758 -2.3670 4.7919

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4518 -199.1353 -172.2872 2.1161 1.4690 -4.6695

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