GENERAL INFO

Title: 000064679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 29 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: -1040.79288651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4256 -0.7430 -0.1452 5.4781

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5195 -118.7568 -114.3577 -10.2757 -1.8434 -0.4183

JOB |

Energies

Energy Value Units
SCF Done: -1040.79292835 Eh
Zero-point correction 0.408931 Eh
Thermal correction to Energy 0.432000 Eh
Thermal correction to Enthalpy 0.432944 Eh
Thermal correction to Gibbs Free Energy 0.351604 Eh
Sum of electronic and zero-point Energies -1040.383997 Eh
Sum of electronic and thermal Energies -1040.360929 Eh
Sum of electronic and thermal Enthalpies -1040.359985 Eh
Sum of electronic and thermal Free Energies -1040.441325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4149 -0.8281 0.0631 5.4782

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.1601 -119.2170 -114.3112 11.7361 -0.5991 0.0216

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