GENERAL INFO

Title: 000291116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24OS
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: -1096.28224370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4074 2.8961 3.2423 4.3665

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9929 -118.0393 -123.4017 2.4773 4.6816 -3.0909

JOB |

Energies

Energy Value Units
SCF Done: -1096.28223627 Eh
Zero-point correction 0.359756 Eh
Thermal correction to Energy 0.379012 Eh
Thermal correction to Enthalpy 0.379956 Eh
Thermal correction to Gibbs Free Energy 0.311082 Eh
Sum of electronic and zero-point Energies -1095.922480 Eh
Sum of electronic and thermal Energies -1095.903225 Eh
Sum of electronic and thermal Enthalpies -1095.902281 Eh
Sum of electronic and thermal Free Energies -1095.971154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3731 3.9146 -1.8986 4.3667

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9202 -121.0028 -120.5289 -4.6560 2.9657 4.0112

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