GENERAL INFO

Title: 000268481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20O3S
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: -1434.52870821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0884 -3.5855 1.1269 4.2997

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0763 -168.4592 -149.2660 27.7046 5.2496 -2.4730

JOB |

Energies

Energy Value Units
SCF Done: -1434.52871804 Eh
Zero-point correction 0.352728 Eh
Thermal correction to Energy 0.376768 Eh
Thermal correction to Enthalpy 0.377712 Eh
Thermal correction to Gibbs Free Energy 0.292454 Eh
Sum of electronic and zero-point Energies -1434.175990 Eh
Sum of electronic and thermal Energies -1434.151950 Eh
Sum of electronic and thermal Enthalpies -1434.151006 Eh
Sum of electronic and thermal Free Energies -1434.236264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9808 -3.6027 1.2582 4.2996

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7637 -167.7290 -148.9107 29.8323 3.7993 -1.6467

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