GENERAL INFO

Title: 000297932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24N2O3S
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: -1317.94877132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8999 2.8343 0.7415 7.4961

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7189 -126.5466 -129.2620 8.5692 -20.1036 4.5206

JOB |

Energies

Energy Value Units
SCF Done: -1317.94877949 Eh
Zero-point correction 0.369174 Eh
Thermal correction to Energy 0.395074 Eh
Thermal correction to Enthalpy 0.396019 Eh
Thermal correction to Gibbs Free Energy 0.306566 Eh
Sum of electronic and zero-point Energies -1317.579606 Eh
Sum of electronic and thermal Energies -1317.553705 Eh
Sum of electronic and thermal Enthalpies -1317.552761 Eh
Sum of electronic and thermal Free Energies -1317.642214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4871 0.3482 0.0856 7.4957

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5549 -118.5331 -133.2906 10.2759 18.7350 2.0033

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