GENERAL INFO

Title: 000284284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28O5S
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: -1627.46103536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4328 4.9705 -3.5013 6.2465

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0555 -149.4671 -181.8502 6.0366 -12.7749 -0.6400

JOB |

Energies

Energy Value Units
SCF Done: -1627.46108355 Eh
Zero-point correction 0.454293 Eh
Thermal correction to Energy 0.482591 Eh
Thermal correction to Enthalpy 0.483535 Eh
Thermal correction to Gibbs Free Energy 0.393743 Eh
Sum of electronic and zero-point Energies -1627.006791 Eh
Sum of electronic and thermal Energies -1626.978493 Eh
Sum of electronic and thermal Enthalpies -1626.977549 Eh
Sum of electronic and thermal Free Energies -1627.067340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3600 2.8502 -3.4477 6.2466

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4807 -160.0761 -180.5440 6.5930 -10.4508 7.8916

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