GENERAL INFO

Title: 000265313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166729
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: -1318.93413294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5481 -0.3802 0.4744 3.5998

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6588 -145.4430 -142.7093 -10.6943 -3.6678 9.9263

JOB |

Energies

Energy Value Units
SCF Done: -1318.93402398 Eh
Zero-point correction 0.381009 Eh
Thermal correction to Energy 0.402910 Eh
Thermal correction to Enthalpy 0.403854 Eh
Thermal correction to Gibbs Free Energy 0.328940 Eh
Sum of electronic and zero-point Energies -1318.553015 Eh
Sum of electronic and thermal Energies -1318.531114 Eh
Sum of electronic and thermal Enthalpies -1318.530170 Eh
Sum of electronic and thermal Free Energies -1318.605084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5352 0.2011 -0.6389 3.5981

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0936 -140.7158 -147.8348 11.7486 0.8462 9.0092

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