GENERAL INFO

Title: 000075901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47732
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: -1027.18417326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.7549 0.0005 1.7549

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0150 -121.9870 -117.7122 -0.0001 0.0096 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1027.18417328 Eh
Zero-point correction 0.465749 Eh
Thermal correction to Energy 0.490195 Eh
Thermal correction to Enthalpy 0.491139 Eh
Thermal correction to Gibbs Free Energy 0.406445 Eh
Sum of electronic and zero-point Energies -1026.718424 Eh
Sum of electronic and thermal Energies -1026.693979 Eh
Sum of electronic and thermal Enthalpies -1026.693035 Eh
Sum of electronic and thermal Free Energies -1026.777728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.7549 -0.0002 1.7549

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0150 -121.8392 -117.7123 0.0000 0.0045 0.0004

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