GENERAL INFO

Title: 000282247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24N2O2S
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: -1318.69287492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2273 -4.7097 0.5763 6.3548

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8478 -131.5405 -136.0162 -27.0052 -3.6276 7.2553

JOB |

Energies

Energy Value Units
SCF Done: -1318.69283707 Eh
Zero-point correction 0.377749 Eh
Thermal correction to Energy 0.399921 Eh
Thermal correction to Enthalpy 0.400865 Eh
Thermal correction to Gibbs Free Energy 0.323449 Eh
Sum of electronic and zero-point Energies -1318.315088 Eh
Sum of electronic and thermal Energies -1318.292916 Eh
Sum of electronic and thermal Enthalpies -1318.291972 Eh
Sum of electronic and thermal Free Energies -1318.369388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9063 4.9509 -2.7255 6.3550

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5933 -140.8741 -142.1897 25.2457 -7.1881 6.5610

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