GENERAL INFO

Title: 000051140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1078.07034926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.2926 -0.1008 -2.0890 16.4263

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.7085 -99.3053 -114.2163 0.5425 -4.1889 0.0836

JOB |

Energies

Energy Value Units
SCF Done: -1078.07034789 Eh
Zero-point correction 0.406195 Eh
Thermal correction to Energy 0.428963 Eh
Thermal correction to Enthalpy 0.429907 Eh
Thermal correction to Gibbs Free Energy 0.348097 Eh
Sum of electronic and zero-point Energies -1077.664152 Eh
Sum of electronic and thermal Energies -1077.641385 Eh
Sum of electronic and thermal Enthalpies -1077.640441 Eh
Sum of electronic and thermal Free Energies -1077.722251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.2310 0.0017 2.0195 17.3490

Quadrupole moment

XX YY ZZ XY XZ YZ
4.7849 -99.3079 -114.2191 0.0192 -4.1760 -0.0342

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