GENERAL INFO

Title: 000262086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20O4S
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: -1509.67790901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8711 2.4506 1.8325 3.5867

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0769 -166.9206 -153.3048 16.2305 15.4303 -0.8069

JOB |

Energies

Energy Value Units
SCF Done: -1509.67788693 Eh
Zero-point correction 0.355861 Eh
Thermal correction to Energy 0.380412 Eh
Thermal correction to Enthalpy 0.381356 Eh
Thermal correction to Gibbs Free Energy 0.298241 Eh
Sum of electronic and zero-point Energies -1509.322026 Eh
Sum of electronic and thermal Energies -1509.297475 Eh
Sum of electronic and thermal Enthalpies -1509.296531 Eh
Sum of electronic and thermal Free Energies -1509.379646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9484 2.5719 -1.5660 3.5866

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9221 -164.9156 -153.6022 -19.7812 12.3030 -1.3113

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