GENERAL INFO

Title: 000015900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 O 3 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: -1326.16951386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0846 -4.3977 0.0778 4.3992

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4815 -151.6811 -140.6118 -33.6730 0.5253 0.1973

JOB |

Energies

Energy Value Units
SCF Done: -1326.16951901 Eh
Zero-point correction 0.443714 Eh
Thermal correction to Energy 0.470520 Eh
Thermal correction to Enthalpy 0.471464 Eh
Thermal correction to Gibbs Free Energy 0.379605 Eh
Sum of electronic and zero-point Energies -1325.725805 Eh
Sum of electronic and thermal Energies -1325.698999 Eh
Sum of electronic and thermal Enthalpies -1325.698055 Eh
Sum of electronic and thermal Free Energies -1325.789914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0080 4.3991 -0.0346 4.3992

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6602 -149.5715 -140.6090 34.5330 -0.1952 0.0849

Report data Creative Commons License
This HTML file Creative Commons License