GENERAL INFO

Title: 000284416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18O3S
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: -1433.14935400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2975 1.9834 -2.7800 3.4279

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7298 -152.0628 -161.7432 -5.9233 -0.6823 5.8596

JOB |

Energies

Energy Value Units
SCF Done: -1433.14939096 Eh
Zero-point correction 0.328335 Eh
Thermal correction to Energy 0.351205 Eh
Thermal correction to Enthalpy 0.352149 Eh
Thermal correction to Gibbs Free Energy 0.269826 Eh
Sum of electronic and zero-point Energies -1432.821056 Eh
Sum of electronic and thermal Energies -1432.798186 Eh
Sum of electronic and thermal Enthalpies -1432.797242 Eh
Sum of electronic and thermal Free Energies -1432.879565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2568 3.2894 -0.9281 3.4275

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3726 -160.3943 -152.3732 -3.5900 -2.4961 5.3391

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