GENERAL INFO

Title: 000097984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 O 4 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: -1168.38409649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4821 -0.0740 -0.7022 0.8549

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0679 -114.4550 -115.5994 3.6861 -3.7198 5.0553

JOB |

Energies

Energy Value Units
SCF Done: -1168.38394865 Eh
Zero-point correction 0.323320 Eh
Thermal correction to Energy 0.345209 Eh
Thermal correction to Enthalpy 0.346153 Eh
Thermal correction to Gibbs Free Energy 0.266167 Eh
Sum of electronic and zero-point Energies -1168.060628 Eh
Sum of electronic and thermal Energies -1168.038740 Eh
Sum of electronic and thermal Enthalpies -1168.037795 Eh
Sum of electronic and thermal Free Energies -1168.117782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4740 -0.7064 0.0796 0.8545

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8245 -113.7029 -116.6587 2.5745 -3.6776 4.8901

Report data Creative Commons License
This HTML file Creative Commons License