GENERAL INFO

Title: 000268170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24O3S
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: -1284.55355510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3757 -5.0576 -1.0759 5.3507

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7052 -143.0837 -134.3550 16.4015 6.9414 -3.5620

JOB |

Energies

Energy Value Units
SCF Done: -1284.55342766 Eh
Zero-point correction 0.375497 Eh
Thermal correction to Energy 0.396707 Eh
Thermal correction to Enthalpy 0.397651 Eh
Thermal correction to Gibbs Free Energy 0.321273 Eh
Sum of electronic and zero-point Energies -1284.177931 Eh
Sum of electronic and thermal Energies -1284.156721 Eh
Sum of electronic and thermal Enthalpies -1284.155777 Eh
Sum of electronic and thermal Free Energies -1284.232155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7667 4.8704 -1.3354 5.3502

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2427 -143.5793 -134.9549 13.8317 -7.2928 4.6855

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