GENERAL INFO

Title: 000268558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18O2S
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: -1320.16712047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0927 -1.0016 0.1243 1.0135

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8596 -120.7812 -146.1305 -1.3086 -6.2368 -0.1321

JOB |

Energies

Energy Value Units
SCF Done: -1320.16710311 Eh
Zero-point correction 0.322916 Eh
Thermal correction to Energy 0.343524 Eh
Thermal correction to Enthalpy 0.344468 Eh
Thermal correction to Gibbs Free Energy 0.272256 Eh
Sum of electronic and zero-point Energies -1319.844188 Eh
Sum of electronic and thermal Energies -1319.823579 Eh
Sum of electronic and thermal Enthalpies -1319.822635 Eh
Sum of electronic and thermal Free Energies -1319.894847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1756 -0.9877 -0.1461 1.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1321 -120.3409 -146.0511 0.4257 -6.2875 0.1113

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