GENERAL INFO

Title: 000212624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O2S
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: -1092.99113030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1390 -0.4881 0.1770 1.2517

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8839 -118.5346 -106.9932 -4.9103 2.1543 -0.3041

JOB |

Energies

Energy Value Units
SCF Done: -1092.99108842 Eh
Zero-point correction 0.308476 Eh
Thermal correction to Energy 0.325885 Eh
Thermal correction to Enthalpy 0.326830 Eh
Thermal correction to Gibbs Free Energy 0.263256 Eh
Sum of electronic and zero-point Energies -1092.682613 Eh
Sum of electronic and thermal Energies -1092.665203 Eh
Sum of electronic and thermal Enthalpies -1092.664259 Eh
Sum of electronic and thermal Free Energies -1092.727832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1075 -0.5428 -0.2146 1.2519

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9324 -119.1928 -107.0220 3.8089 2.4196 -0.7306

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