GENERAL INFO

Title: 000262775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H24OS
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: -1362.70993502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1074 2.2601 -0.0346 2.2629

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4012 -142.1727 -145.6285 7.6686 2.8035 0.5932

JOB |

Energies

Energy Value Units
SCF Done: -1362.70990162 Eh
Zero-point correction 0.400901 Eh
Thermal correction to Energy 0.423881 Eh
Thermal correction to Enthalpy 0.424825 Eh
Thermal correction to Gibbs Free Energy 0.346806 Eh
Sum of electronic and zero-point Energies -1362.309000 Eh
Sum of electronic and thermal Energies -1362.286020 Eh
Sum of electronic and thermal Enthalpies -1362.285076 Eh
Sum of electronic and thermal Free Energies -1362.363096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3632 2.1425 0.6329 2.2634

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3205 -144.7759 -146.0039 -7.1281 0.0028 2.3539

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