GENERAL INFO

Title: 000135377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: -1401.04531087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1751 -0.0564 -0.5861 5.2085

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2644 -151.0797 -159.0925 -8.1218 9.0193 -5.2972

JOB |

Energies

Energy Value Units
SCF Done: -1401.04535085 Eh
Zero-point correction 0.420170 Eh
Thermal correction to Energy 0.445451 Eh
Thermal correction to Enthalpy 0.446395 Eh
Thermal correction to Gibbs Free Energy 0.364682 Eh
Sum of electronic and zero-point Energies -1400.625181 Eh
Sum of electronic and thermal Energies -1400.599900 Eh
Sum of electronic and thermal Enthalpies -1400.598956 Eh
Sum of electronic and thermal Free Energies -1400.680669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1783 0.2249 -0.5217 5.2094

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9631 -148.6938 -161.6239 -11.2927 5.2898 -0.7695

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