GENERAL INFO

Title: 000174158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 34 S 5
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: -2619.11549119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0909 4.3909 0.9472 4.4928

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8796 -185.0718 -174.7679 0.8212 0.3711 -2.5766

JOB |

Energies

Energy Value Units
SCF Done: -2619.11549015 Eh
Zero-point correction 0.469174 Eh
Thermal correction to Energy 0.500102 Eh
Thermal correction to Enthalpy 0.501046 Eh
Thermal correction to Gibbs Free Energy 0.402977 Eh
Sum of electronic and zero-point Energies -2618.646317 Eh
Sum of electronic and thermal Energies -2618.615388 Eh
Sum of electronic and thermal Enthalpies -2618.614444 Eh
Sum of electronic and thermal Free Energies -2618.712513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1122 -4.4291 0.7460 4.4929

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9939 -179.9407 -174.4753 1.4949 -0.6188 1.4254

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