GENERAL INFO

Title: 000241856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18S
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: -1169.84126727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1249 -1.3251 0.7683 1.5368

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7588 -123.8444 -120.8186 -0.5798 1.5601 6.6496

JOB |

Energies

Energy Value Units
SCF Done: -1169.84119985 Eh
Zero-point correction 0.314019 Eh
Thermal correction to Energy 0.331683 Eh
Thermal correction to Enthalpy 0.332628 Eh
Thermal correction to Gibbs Free Energy 0.263998 Eh
Sum of electronic and zero-point Energies -1169.527181 Eh
Sum of electronic and thermal Energies -1169.509516 Eh
Sum of electronic and thermal Enthalpies -1169.508572 Eh
Sum of electronic and thermal Free Energies -1169.577202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2025 1.1923 -0.9485 1.5369

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6978 -121.8519 -122.7694 0.4691 -1.2125 6.8687

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