GENERAL INFO

Title: 000071057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 N 2 S 2
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: -1605.81111167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -3.0157 0.0007 3.0157

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9558 -140.4358 -148.5718 0.0026 5.7524 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -1605.81108329 Eh
Zero-point correction 0.403660 Eh
Thermal correction to Energy 0.426336 Eh
Thermal correction to Enthalpy 0.427280 Eh
Thermal correction to Gibbs Free Energy 0.346509 Eh
Sum of electronic and zero-point Energies -1605.407424 Eh
Sum of electronic and thermal Energies -1605.384748 Eh
Sum of electronic and thermal Enthalpies -1605.383803 Eh
Sum of electronic and thermal Free Energies -1605.464574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 3.0157 -0.0003 3.0157

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4309 -139.4744 -149.1003 0.0005 -4.8455 -0.0006

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