GENERAL INFO

Title: 000234130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20O2S
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: -1207.02180385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6976 4.4847 -2.4743 5.1692

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2892 -125.8647 -127.1171 -7.4385 5.5095 5.1206

JOB |

Energies

Energy Value Units
SCF Done: -1207.02182794 Eh
Zero-point correction 0.323001 Eh
Thermal correction to Energy 0.343708 Eh
Thermal correction to Enthalpy 0.344652 Eh
Thermal correction to Gibbs Free Energy 0.271196 Eh
Sum of electronic and zero-point Energies -1206.698827 Eh
Sum of electronic and thermal Energies -1206.678120 Eh
Sum of electronic and thermal Enthalpies -1206.677176 Eh
Sum of electronic and thermal Free Energies -1206.750632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1832 4.4588 -2.6087 5.1692

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1058 -122.0069 -127.8335 -8.0120 4.9813 4.0812

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