GENERAL INFO

Title: 000145110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 S 2
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: -1225.29250557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.2338 0.0850 3.2349

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8010 -100.1987 -97.6601 -0.0001 -0.0006 0.7711

JOB |

Energies

Energy Value Units
SCF Done: -1225.29249835 Eh
Zero-point correction 0.262362 Eh
Thermal correction to Energy 0.277198 Eh
Thermal correction to Enthalpy 0.278142 Eh
Thermal correction to Gibbs Free Energy 0.222203 Eh
Sum of electronic and zero-point Energies -1225.030136 Eh
Sum of electronic and thermal Energies -1225.015300 Eh
Sum of electronic and thermal Enthalpies -1225.014356 Eh
Sum of electronic and thermal Free Energies -1225.070296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -3.2345 0.0513 3.2349

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8015 -98.2032 -97.6468 -0.0001 -0.0003 0.8058

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