GENERAL INFO

Title: 000268636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18OS
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: -978.596015952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3783 -0.2257 -1.3706 1.4396

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1808 -99.6633 -103.0475 -2.7583 -3.9247 1.1819

JOB |

Energies

Energy Value Units
SCF Done: -978.596034415 Eh
Zero-point correction 0.273664 Eh
Thermal correction to Energy 0.290672 Eh
Thermal correction to Enthalpy 0.291616 Eh
Thermal correction to Gibbs Free Energy 0.227907 Eh
Sum of electronic and zero-point Energies -978.322370 Eh
Sum of electronic and thermal Energies -978.305362 Eh
Sum of electronic and thermal Enthalpies -978.304418 Eh
Sum of electronic and thermal Free Energies -978.368128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3331 -1.2528 -0.6256 1.4394

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3681 -103.2952 -100.1523 4.3427 2.3750 -0.6405

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