GENERAL INFO

Title: 000050136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 33 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1173.79119660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-26.0447 2.7925 2.3843 26.3023

Quadrupole moment

XX YY ZZ XY XZ YZ
54.9780 -117.4565 -121.8225 -16.6009 -26.4570 2.9002

JOB |

Energies

Energy Value Units
SCF Done: -1173.79107952 Eh
Zero-point correction 0.472577 Eh
Thermal correction to Energy 0.496663 Eh
Thermal correction to Enthalpy 0.497607 Eh
Thermal correction to Gibbs Free Energy 0.413093 Eh
Sum of electronic and zero-point Energies -1173.318503 Eh
Sum of electronic and thermal Energies -1173.294417 Eh
Sum of electronic and thermal Enthalpies -1173.293473 Eh
Sum of electronic and thermal Free Energies -1173.377987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.2398 4.8886 -0.0133 26.6913

Quadrupole moment

XX YY ZZ XY XZ YZ
55.7576 -115.5161 -120.2533 41.1906 -4.9562 1.7167

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