GENERAL INFO

Title: 000249373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18S
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: -1093.66124778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0925 -1.4610 -1.0254 2.0928

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5466 -115.3320 -123.1522 0.8885 7.8520 4.1945

JOB |

Energies

Energy Value Units
SCF Done: -1093.66122368 Eh
Zero-point correction 0.298789 Eh
Thermal correction to Energy 0.317694 Eh
Thermal correction to Enthalpy 0.318639 Eh
Thermal correction to Gibbs Free Energy 0.247689 Eh
Sum of electronic and zero-point Energies -1093.362435 Eh
Sum of electronic and thermal Energies -1093.343529 Eh
Sum of electronic and thermal Enthalpies -1093.342585 Eh
Sum of electronic and thermal Free Energies -1093.413535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0615 -1.7998 0.1210 2.0930

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7833 -113.8190 -125.4007 -4.8729 3.2275 2.3146

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