GENERAL INFO

Title: 000225272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18OS
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: -1244.91633680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5845 3.9489 -1.4674 4.5009

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5825 -149.9248 -124.2858 2.5881 3.7767 -0.8885

JOB |

Energies

Energy Value Units
SCF Done: -1244.91635578 Eh
Zero-point correction 0.315718 Eh
Thermal correction to Energy 0.335886 Eh
Thermal correction to Enthalpy 0.336831 Eh
Thermal correction to Gibbs Free Energy 0.264915 Eh
Sum of electronic and zero-point Energies -1244.600638 Eh
Sum of electronic and thermal Energies -1244.580469 Eh
Sum of electronic and thermal Enthalpies -1244.579525 Eh
Sum of electronic and thermal Free Energies -1244.651441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5416 4.2276 0.0862 4.5007

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2778 -145.4355 -128.2893 -1.1064 4.0237 8.8061

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