GENERAL INFO

Title: 000217977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26N2O3S
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: -1395.31399183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4529 -1.3742 -1.3741 2.4264

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2693 -147.8130 -148.3157 4.3365 8.1243 1.7349

JOB |

Energies

Energy Value Units
SCF Done: -1395.31378555 Eh
Zero-point correction 0.411891 Eh
Thermal correction to Energy 0.434762 Eh
Thermal correction to Enthalpy 0.435706 Eh
Thermal correction to Gibbs Free Energy 0.357049 Eh
Sum of electronic and zero-point Energies -1394.901894 Eh
Sum of electronic and thermal Energies -1394.879024 Eh
Sum of electronic and thermal Enthalpies -1394.878080 Eh
Sum of electronic and thermal Free Energies -1394.956736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5606 -1.2085 1.4105 2.4260

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7887 -147.3095 -148.1990 -4.9766 7.9266 -2.3480

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