GENERAL INFO

Title: 000135231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 O 1 S 2
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: -1645.34930420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8153 -1.5155 -1.1381 2.0632

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4702 -139.3313 -153.4392 2.7615 -1.7508 -1.6519

JOB |

Energies

Energy Value Units
SCF Done: -1645.34936715 Eh
Zero-point correction 0.365042 Eh
Thermal correction to Energy 0.386982 Eh
Thermal correction to Enthalpy 0.387926 Eh
Thermal correction to Gibbs Free Energy 0.310624 Eh
Sum of electronic and zero-point Energies -1644.984325 Eh
Sum of electronic and thermal Energies -1644.962385 Eh
Sum of electronic and thermal Enthalpies -1644.961441 Eh
Sum of electronic and thermal Free Energies -1645.038743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6989 1.5334 -1.1905 2.0633

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7286 -138.5032 -153.7485 1.8645 1.8142 1.2875

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