GENERAL INFO

Title: 000163871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 1 O 3 S 1
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: -1301.89516559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3535 -0.6409 0.5232 2.4947

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3490 -117.1429 -142.9566 -9.9718 7.6011 -8.4216

JOB |

Energies

Energy Value Units
SCF Done: -1301.89518503 Eh
Zero-point correction 0.384674 Eh
Thermal correction to Energy 0.407863 Eh
Thermal correction to Enthalpy 0.408807 Eh
Thermal correction to Gibbs Free Energy 0.330561 Eh
Sum of electronic and zero-point Energies -1301.510511 Eh
Sum of electronic and thermal Energies -1301.487322 Eh
Sum of electronic and thermal Enthalpies -1301.486378 Eh
Sum of electronic and thermal Free Energies -1301.564624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4011 0.5576 0.3915 2.4959

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9168 -114.6531 -143.7063 -10.1002 -7.2806 6.9320

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