GENERAL INFO

Title: 000117452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 34 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: -1027.17736125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1305 0.5420 -1.6892 1.7788

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4856 -117.2019 -120.5945 2.9790 -13.9552 2.2259

JOB |

Energies

Energy Value Units
SCF Done: -1027.17732543 Eh
Zero-point correction 0.462987 Eh
Thermal correction to Energy 0.485938 Eh
Thermal correction to Enthalpy 0.486882 Eh
Thermal correction to Gibbs Free Energy 0.408161 Eh
Sum of electronic and zero-point Energies -1026.714338 Eh
Sum of electronic and thermal Energies -1026.691387 Eh
Sum of electronic and thermal Enthalpies -1026.690443 Eh
Sum of electronic and thermal Free Energies -1026.769164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1066 -0.7290 1.6192 1.7790

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8920 -117.3016 -119.9583 -4.1064 12.8972 1.9346

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