GENERAL INFO

Title: 000094680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 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: -1208.57792548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2308 -2.7613 -0.6010 2.8353

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5934 -139.1712 -117.0733 -4.6930 15.5802 3.7575

JOB |

Energies

Energy Value Units
SCF Done: -1208.57788114 Eh
Zero-point correction 0.360758 Eh
Thermal correction to Energy 0.383283 Eh
Thermal correction to Enthalpy 0.384227 Eh
Thermal correction to Gibbs Free Energy 0.306203 Eh
Sum of electronic and zero-point Energies -1208.217123 Eh
Sum of electronic and thermal Energies -1208.194598 Eh
Sum of electronic and thermal Enthalpies -1208.193654 Eh
Sum of electronic and thermal Free Energies -1208.271678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2515 2.7286 0.7275 2.8351

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0715 -131.5733 -124.2030 3.3822 -16.2581 -11.2747

Report data Creative Commons License
This HTML file Creative Commons License