GENERAL INFO

Title: 000226472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26OS
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: -1211.72435374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6127 0.0381 -1.5889 1.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7861 -128.5601 -136.5802 -15.1435 -6.7942 -2.1357

JOB |

Energies

Energy Value Units
SCF Done: -1211.72436523 Eh
Zero-point correction 0.403874 Eh
Thermal correction to Energy 0.424172 Eh
Thermal correction to Enthalpy 0.425116 Eh
Thermal correction to Gibbs Free Energy 0.355395 Eh
Sum of electronic and zero-point Energies -1211.320491 Eh
Sum of electronic and thermal Energies -1211.300193 Eh
Sum of electronic and thermal Enthalpies -1211.299249 Eh
Sum of electronic and thermal Free Energies -1211.368971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5978 -0.0485 -1.5945 1.7036

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0721 -127.8322 -136.4000 -14.9659 6.4801 1.6379

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