GENERAL INFO

Title: 000154691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 1 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: -1114.54342216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8296 4.0993 1.7179 4.5215

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3814 -130.0638 -121.5712 -33.2598 -11.4296 0.9315

JOB |

Energies

Energy Value Units
SCF Done: -1114.54326848 Eh
Zero-point correction 0.378224 Eh
Thermal correction to Energy 0.398368 Eh
Thermal correction to Enthalpy 0.399312 Eh
Thermal correction to Gibbs Free Energy 0.323316 Eh
Sum of electronic and zero-point Energies -1114.165045 Eh
Sum of electronic and thermal Energies -1114.144901 Eh
Sum of electronic and thermal Enthalpies -1114.143956 Eh
Sum of electronic and thermal Free Energies -1114.219952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0092 -4.3891 0.4016 4.5215

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0646 -124.7682 -122.7749 -31.8597 0.1543 -4.1906

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