GENERAL INFO

Title: 000277963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22O2S
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: -1246.28349758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0574 0.0178 -5.3216 5.7055

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0365 -125.4982 -148.2370 0.0245 -6.8562 0.0704

JOB |

Energies

Energy Value Units
SCF Done: -1246.28349945 Eh
Zero-point correction 0.349148 Eh
Thermal correction to Energy 0.370407 Eh
Thermal correction to Enthalpy 0.371351 Eh
Thermal correction to Gibbs Free Energy 0.299647 Eh
Sum of electronic and zero-point Energies -1245.934351 Eh
Sum of electronic and thermal Energies -1245.913093 Eh
Sum of electronic and thermal Enthalpies -1245.912149 Eh
Sum of electronic and thermal Free Energies -1245.983852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0790 0.0096 -5.3132 5.7055

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1580 -125.4980 -147.4860 0.0080 -6.5852 0.0349

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