GENERAL INFO

Title: 000205995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24N2O3S
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: -1394.04891499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8528 2.5582 0.3199 3.1748

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0366 -139.5532 -143.7549 8.5009 -9.4648 -2.9318

JOB |

Energies

Energy Value Units
SCF Done: -1394.04887607 Eh
Zero-point correction 0.385659 Eh
Thermal correction to Energy 0.407880 Eh
Thermal correction to Enthalpy 0.408824 Eh
Thermal correction to Gibbs Free Energy 0.331078 Eh
Sum of electronic and zero-point Energies -1393.663217 Eh
Sum of electronic and thermal Energies -1393.640996 Eh
Sum of electronic and thermal Enthalpies -1393.640052 Eh
Sum of electronic and thermal Free Energies -1393.717798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8418 -0.4469 2.5468 3.1746

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2305 -144.9040 -139.2423 8.8835 8.8309 1.6546

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