GENERAL INFO

Title: 000064349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1093.72023837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9138 -2.0735 -0.6471 2.8950

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7072 -116.5518 -117.3004 16.1977 1.2459 -1.3466

JOB |

Energies

Energy Value Units
SCF Done: -1093.72010946 Eh
Zero-point correction 0.386106 Eh
Thermal correction to Energy 0.403335 Eh
Thermal correction to Enthalpy 0.404279 Eh
Thermal correction to Gibbs Free Energy 0.340329 Eh
Sum of electronic and zero-point Energies -1093.334003 Eh
Sum of electronic and thermal Energies -1093.316774 Eh
Sum of electronic and thermal Enthalpies -1093.315830 Eh
Sum of electronic and thermal Free Energies -1093.379780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8355 2.0455 -0.9085 2.8946

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6521 -114.5779 -117.6584 15.4364 -2.9860 1.0430

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