GENERAL INFO

Title: 000284321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20S
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: -1247.17777327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8691 -0.8083 -1.2016 1.6889

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6983 -132.9570 -144.8468 2.4463 4.8382 -6.1229

JOB |

Energies

Energy Value Units
SCF Done: -1247.17778031 Eh
Zero-point correction 0.346309 Eh
Thermal correction to Energy 0.366506 Eh
Thermal correction to Enthalpy 0.367450 Eh
Thermal correction to Gibbs Free Energy 0.296437 Eh
Sum of electronic and zero-point Energies -1246.831471 Eh
Sum of electronic and thermal Energies -1246.811275 Eh
Sum of electronic and thermal Enthalpies -1246.810330 Eh
Sum of electronic and thermal Free Energies -1246.881344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8632 0.7517 -1.2419 1.6889

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8620 -131.8289 -145.7738 2.3398 -4.6740 4.8922

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