GENERAL INFO

Title: 000296851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189445
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: -1318.70368806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4881 -4.4281 3.2323 5.5040

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8342 -145.5471 -144.8208 17.5456 -1.4984 10.0477

JOB |

Energies

Energy Value Units
SCF Done: -1318.70360242 Eh
Zero-point correction 0.374922 Eh
Thermal correction to Energy 0.398469 Eh
Thermal correction to Enthalpy 0.399413 Eh
Thermal correction to Gibbs Free Energy 0.319483 Eh
Sum of electronic and zero-point Energies -1318.328681 Eh
Sum of electronic and thermal Energies -1318.305134 Eh
Sum of electronic and thermal Enthalpies -1318.304190 Eh
Sum of electronic and thermal Free Energies -1318.384120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4632 4.8051 -2.6442 5.5041

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8865 -148.2652 -142.0548 -16.8096 0.0366 8.5160

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