GENERAL INFO

Title: 000025966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 O 3 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: -1404.67775523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3399 1.1318 -0.0010 5.4586

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2675 -156.5085 -155.6451 -0.6963 2.1245 -0.3188

JOB |

Energies

Energy Value Units
SCF Done: -1404.67764951 Eh
Zero-point correction 0.498420 Eh
Thermal correction to Energy 0.527838 Eh
Thermal correction to Enthalpy 0.528782 Eh
Thermal correction to Gibbs Free Energy 0.433517 Eh
Sum of electronic and zero-point Energies -1404.179229 Eh
Sum of electronic and thermal Energies -1404.149812 Eh
Sum of electronic and thermal Enthalpies -1404.148868 Eh
Sum of electronic and thermal Free Energies -1404.244133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1261 -1.8755 0.0092 5.4585

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4571 -156.4343 -155.6386 0.5503 -2.0281 -0.6124

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