GENERAL INFO

Title: 000291156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20OS
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: -1170.04182115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5049 -0.2949 1.7403 2.3195

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7930 -109.1044 -131.1954 -2.8258 -10.1328 0.5702

JOB |

Energies

Energy Value Units
SCF Done: -1170.04180078 Eh
Zero-point correction 0.324966 Eh
Thermal correction to Energy 0.345895 Eh
Thermal correction to Enthalpy 0.346840 Eh
Thermal correction to Gibbs Free Energy 0.269323 Eh
Sum of electronic and zero-point Energies -1169.716835 Eh
Sum of electronic and thermal Energies -1169.695905 Eh
Sum of electronic and thermal Enthalpies -1169.694961 Eh
Sum of electronic and thermal Free Energies -1169.772478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4128 0.0360 1.8399 2.3200

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7472 -109.9296 -131.5180 -4.5286 -8.4188 -2.9860

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