GENERAL INFO

Title: 000039187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1207.87655294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0781 -0.6357 0.9089 1.5468

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5602 -130.4605 -131.4982 -5.2288 1.7386 -3.8754

JOB |

Energies

Energy Value Units
SCF Done: -1207.87649537 Eh
Zero-point correction 0.402072 Eh
Thermal correction to Energy 0.423637 Eh
Thermal correction to Enthalpy 0.424582 Eh
Thermal correction to Gibbs Free Energy 0.352681 Eh
Sum of electronic and zero-point Energies -1207.474424 Eh
Sum of electronic and thermal Energies -1207.452858 Eh
Sum of electronic and thermal Enthalpies -1207.451914 Eh
Sum of electronic and thermal Free Energies -1207.523815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0776 -0.6159 0.9226 1.5465

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2583 -130.4527 -131.2290 -5.1283 1.6589 -4.0075

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