GENERAL INFO

Title: 000208926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -1246.42065226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0241 1.6630 0.4053 1.7118

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6082 -131.1094 -132.9795 0.1638 -4.8308 -8.6056

JOB |

Energies

Energy Value Units
SCF Done: -1246.42065057 Eh
Zero-point correction 0.353988 Eh
Thermal correction to Energy 0.375683 Eh
Thermal correction to Enthalpy 0.376627 Eh
Thermal correction to Gibbs Free Energy 0.296581 Eh
Sum of electronic and zero-point Energies -1246.066662 Eh
Sum of electronic and thermal Energies -1246.044968 Eh
Sum of electronic and thermal Enthalpies -1246.044024 Eh
Sum of electronic and thermal Free Energies -1246.124070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0558 -1.3123 1.0982 1.7121

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5748 -124.8980 -139.3367 2.4797 4.5302 4.4281

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