GENERAL INFO

Title: 000002211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 O 2 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: -1129.79183340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2790 -0.9123 -0.2817 3.4151

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9679 -107.0118 -97.7114 -2.4062 1.2607 -2.6383

JOB |

Energies

Energy Value Units
SCF Done: -1129.79179774 Eh
Zero-point correction 0.287891 Eh
Thermal correction to Energy 0.308213 Eh
Thermal correction to Enthalpy 0.309157 Eh
Thermal correction to Gibbs Free Energy 0.235798 Eh
Sum of electronic and zero-point Energies -1129.503906 Eh
Sum of electronic and thermal Energies -1129.483585 Eh
Sum of electronic and thermal Enthalpies -1129.482641 Eh
Sum of electronic and thermal Free Energies -1129.556000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7433 0.8990 -1.8245 3.4151

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4029 -106.8896 -110.0444 3.3249 -13.9967 -0.6942

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