GENERAL INFO

Title: 000248929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H32O2S
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: -1404.60746446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6399 1.7743 -2.4249 3.9997

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.2722 -154.3630 -163.3855 3.2504 -21.7821 8.1864

JOB |

Energies

Energy Value Units
SCF Done: -1404.60738495 Eh
Zero-point correction 0.490247 Eh
Thermal correction to Energy 0.516082 Eh
Thermal correction to Enthalpy 0.517026 Eh
Thermal correction to Gibbs Free Energy 0.433274 Eh
Sum of electronic and zero-point Energies -1404.117138 Eh
Sum of electronic and thermal Energies -1404.091303 Eh
Sum of electronic and thermal Enthalpies -1404.090359 Eh
Sum of electronic and thermal Free Energies -1404.174111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3234 2.1431 2.4501 3.9992

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.2485 -155.9736 -164.1676 -9.6053 -22.3342 -10.9032

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