GENERAL INFO

Title: 000284384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O3S
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: -1280.95496649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2673 6.2971 1.6525 7.2842

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3685 -153.4648 -126.6128 8.2618 1.2364 -6.5860

JOB |

Energies

Energy Value Units
SCF Done: -1280.95502923 Eh
Zero-point correction 0.307512 Eh
Thermal correction to Energy 0.327225 Eh
Thermal correction to Enthalpy 0.328169 Eh
Thermal correction to Gibbs Free Energy 0.257512 Eh
Sum of electronic and zero-point Energies -1280.647518 Eh
Sum of electronic and thermal Energies -1280.627804 Eh
Sum of electronic and thermal Enthalpies -1280.626860 Eh
Sum of electronic and thermal Free Energies -1280.697517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2481 -6.5038 0.4609 7.2843

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8029 -150.9986 -124.9187 7.6872 1.1129 -0.0553

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