GENERAL INFO

Title: 000283644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20OS
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1093.77140014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5343 -2.0897 3.5672 4.1686

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0992 -117.3995 -120.2197 -5.9764 9.5829 9.9528

JOB |

Energies

Energy Value Units
SCF Done: -1093.77138974 Eh
Zero-point correction 0.311148 Eh
Thermal correction to Energy 0.330366 Eh
Thermal correction to Enthalpy 0.331310 Eh
Thermal correction to Gibbs Free Energy 0.264260 Eh
Sum of electronic and zero-point Energies -1093.460241 Eh
Sum of electronic and thermal Energies -1093.441024 Eh
Sum of electronic and thermal Enthalpies -1093.440080 Eh
Sum of electronic and thermal Free Energies -1093.507129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2357 -2.1621 3.5561 4.1684

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5565 -116.7698 -121.5993 -5.1137 7.1317 9.7675

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