GENERAL INFO

Title: 000059263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 O 1 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: -1098.65122276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2068 -0.1671 0.0472 0.2700

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5922 -110.6697 -122.1922 3.9778 4.2691 -1.8628

JOB |

Energies

Energy Value Units
SCF Done: -1098.65117148 Eh
Zero-point correction 0.398038 Eh
Thermal correction to Energy 0.420986 Eh
Thermal correction to Enthalpy 0.421930 Eh
Thermal correction to Gibbs Free Energy 0.343134 Eh
Sum of electronic and zero-point Energies -1098.253134 Eh
Sum of electronic and thermal Energies -1098.230185 Eh
Sum of electronic and thermal Enthalpies -1098.229241 Eh
Sum of electronic and thermal Free Energies -1098.308037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2058 0.1658 0.0548 0.2699

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1677 -111.1347 -122.0348 4.2397 -3.7091 2.9431

Report data Creative Commons License
This HTML file Creative Commons License