GENERAL INFO

Title: 000267194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18O2S
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: -1358.01822430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1079 -2.1146 -4.4970 5.0914

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5648 -140.1357 -150.3310 1.4729 6.2429 5.5535

JOB |

Energies

Energy Value Units
SCF Done: -1358.01814363 Eh
Zero-point correction 0.324706 Eh
Thermal correction to Energy 0.346541 Eh
Thermal correction to Enthalpy 0.347486 Eh
Thermal correction to Gibbs Free Energy 0.270416 Eh
Sum of electronic and zero-point Energies -1357.693438 Eh
Sum of electronic and thermal Energies -1357.671602 Eh
Sum of electronic and thermal Enthalpies -1357.670658 Eh
Sum of electronic and thermal Free Energies -1357.747728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2214 3.3111 -3.8610 5.0912

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6031 -137.6621 -152.6269 -0.8637 -4.6092 -1.8542

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