GENERAL INFO

Title: 000268164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24O2S
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: -1133.30076945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0295 6.2457 0.1254 6.3312

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8258 -134.2091 -117.1808 11.0724 -3.2665 -0.0728

JOB |

Energies

Energy Value Units
SCF Done: -1133.30080208 Eh
Zero-point correction 0.354666 Eh
Thermal correction to Energy 0.376744 Eh
Thermal correction to Enthalpy 0.377688 Eh
Thermal correction to Gibbs Free Energy 0.299553 Eh
Sum of electronic and zero-point Energies -1132.946136 Eh
Sum of electronic and thermal Energies -1132.924058 Eh
Sum of electronic and thermal Enthalpies -1132.923114 Eh
Sum of electronic and thermal Free Energies -1133.001249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9861 -5.0350 3.7096 6.3312

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7712 -127.3922 -123.1735 12.0789 -4.2175 7.9015

Report data Creative Commons License
This HTML file Creative Commons License