GENERAL INFO

Title: 000283796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18OS
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: -1092.75030269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3115 -1.7896 -0.4607 2.2661

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7233 -116.2956 -106.9055 8.4261 -3.0140 12.2089

JOB |

Energies

Energy Value Units
SCF Done: -1092.75023099 Eh
Zero-point correction 0.294201 Eh
Thermal correction to Energy 0.312218 Eh
Thermal correction to Enthalpy 0.313162 Eh
Thermal correction to Gibbs Free Energy 0.243015 Eh
Sum of electronic and zero-point Energies -1092.456030 Eh
Sum of electronic and thermal Energies -1092.438013 Eh
Sum of electronic and thermal Enthalpies -1092.437069 Eh
Sum of electronic and thermal Free Energies -1092.507216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1471 1.8744 -0.5537 2.2663

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4342 -115.9868 -105.8012 9.7754 3.6995 -11.2889

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