GENERAL INFO

Title: 000244450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H23NO5S
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: -1488.93005372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8707 0.5581 -1.6071 2.5286

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6876 -139.0066 -163.0848 21.4945 -1.6685 -1.6153

JOB |

Energies

Energy Value Units
SCF Done: -1488.92999723 Eh
Zero-point correction 0.373580 Eh
Thermal correction to Energy 0.399010 Eh
Thermal correction to Enthalpy 0.399954 Eh
Thermal correction to Gibbs Free Energy 0.315476 Eh
Sum of electronic and zero-point Energies -1488.556418 Eh
Sum of electronic and thermal Energies -1488.530987 Eh
Sum of electronic and thermal Enthalpies -1488.530043 Eh
Sum of electronic and thermal Free Energies -1488.614522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4430 -1.1508 -1.7289 2.5290

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5045 -122.0290 -162.2507 21.6661 3.4048 4.9246

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