GENERAL INFO

Title: 000225274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134748
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: -1244.92148985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5019 -3.5953 -1.2110 4.5444

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8801 -134.3224 -133.4358 0.4289 -5.8343 -12.7988

JOB |

Energies

Energy Value Units
SCF Done: -1244.92146979 Eh
Zero-point correction 0.315322 Eh
Thermal correction to Energy 0.334850 Eh
Thermal correction to Enthalpy 0.335794 Eh
Thermal correction to Gibbs Free Energy 0.264607 Eh
Sum of electronic and zero-point Energies -1244.606148 Eh
Sum of electronic and thermal Energies -1244.586620 Eh
Sum of electronic and thermal Enthalpies -1244.585676 Eh
Sum of electronic and thermal Free Energies -1244.656863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2049 3.4355 -1.9969 4.5444

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3899 -128.4835 -139.6897 1.1533 6.1180 10.4151

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