GENERAL INFO

Title: 000213523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124818
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: -1404.61337898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6156 -0.6975 -1.8129 2.5265

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4851 -152.5207 -158.0332 0.6256 -1.8684 4.7260

JOB |

Energies

Energy Value Units
SCF Done: -1404.61340694 Eh
Zero-point correction 0.486639 Eh
Thermal correction to Energy 0.514414 Eh
Thermal correction to Enthalpy 0.515358 Eh
Thermal correction to Gibbs Free Energy 0.427468 Eh
Sum of electronic and zero-point Energies -1404.126768 Eh
Sum of electronic and thermal Energies -1404.098993 Eh
Sum of electronic and thermal Enthalpies -1404.098049 Eh
Sum of electronic and thermal Free Energies -1404.185939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6924 0.7732 1.7093 2.5266

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9972 -152.5237 -158.0098 -0.6416 2.1871 4.6514

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