GENERAL INFO

Title: 000135387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 O 2 S 1
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: -1397.49405396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5538 -2.8813 0.4850 4.6007

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4306 -142.4716 -158.0722 3.4803 2.6930 -2.9476

JOB |

Energies

Energy Value Units
SCF Done: -1397.49406540 Eh
Zero-point correction 0.357624 Eh
Thermal correction to Energy 0.379354 Eh
Thermal correction to Enthalpy 0.380298 Eh
Thermal correction to Gibbs Free Energy 0.306389 Eh
Sum of electronic and zero-point Energies -1397.136441 Eh
Sum of electronic and thermal Energies -1397.114711 Eh
Sum of electronic and thermal Enthalpies -1397.113767 Eh
Sum of electronic and thermal Free Energies -1397.187676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5205 2.9363 -0.3882 4.6007

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5495 -142.2665 -158.5526 -2.1149 -2.9070 -1.9406

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