GENERAL INFO

Title: 000236606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O2S
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: -1053.74922695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0847 0.0446 -1.9716 2.2507

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0673 -95.3286 -106.4949 1.4308 7.2313 3.8139

JOB |

Energies

Energy Value Units
SCF Done: -1053.74928996 Eh
Zero-point correction 0.282928 Eh
Thermal correction to Energy 0.298784 Eh
Thermal correction to Enthalpy 0.299728 Eh
Thermal correction to Gibbs Free Energy 0.236779 Eh
Sum of electronic and zero-point Energies -1053.466362 Eh
Sum of electronic and thermal Energies -1053.450506 Eh
Sum of electronic and thermal Enthalpies -1053.449562 Eh
Sum of electronic and thermal Free Energies -1053.512511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8871 -0.3496 -2.0385 2.2505

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6459 -94.2430 -108.9379 2.7776 5.2243 1.2968

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