GENERAL INFO

Title: 000237173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H30N2S2
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: -1494.08237879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2625 0.0079 6.2160 6.2216

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1976 -133.0209 -141.8054 3.6541 4.5875 4.9707

JOB |

Energies

Energy Value Units
SCF Done: -1494.08226737 Eh
Zero-point correction 0.429932 Eh
Thermal correction to Energy 0.453212 Eh
Thermal correction to Enthalpy 0.454156 Eh
Thermal correction to Gibbs Free Energy 0.373700 Eh
Sum of electronic and zero-point Energies -1493.652335 Eh
Sum of electronic and thermal Energies -1493.629055 Eh
Sum of electronic and thermal Enthalpies -1493.628111 Eh
Sum of electronic and thermal Free Energies -1493.708567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6046 -3.2666 -5.2596 6.2210

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4195 -131.0378 -143.0452 -4.6322 -3.1730 -0.0479

Report data Creative Commons License
This HTML file Creative Commons License