GENERAL INFO

Title: 000135199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 29 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: -1019.19986338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-25.4949 3.4291 -1.3710 25.7610

Quadrupole moment

XX YY ZZ XY XZ YZ
61.5699 -92.0408 -96.2326 -34.5103 7.0145 3.9416

JOB |

Energies

Energy Value Units
SCF Done: -1019.19980694 Eh
Zero-point correction 0.405342 Eh
Thermal correction to Energy 0.426747 Eh
Thermal correction to Enthalpy 0.427692 Eh
Thermal correction to Gibbs Free Energy 0.351563 Eh
Sum of electronic and zero-point Energies -1018.794465 Eh
Sum of electronic and thermal Energies -1018.773060 Eh
Sum of electronic and thermal Enthalpies -1018.772115 Eh
Sum of electronic and thermal Free Energies -1018.848244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-24.4550 -2.7848 2.0254 24.6962

Quadrupole moment

XX YY ZZ XY XZ YZ
50.9736 -91.2697 -97.5901 30.0951 -13.0723 3.0640

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