GENERAL INFO

Title: 000025108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 27 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1872.67505169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0809 -3.2596 0.1771 3.2654

Quadrupole moment

XX YY ZZ XY XZ YZ
6.9318 -133.9478 -193.3680 2.3723 -2.2906 -0.9529

JOB |

Energies

Energy Value Units
SCF Done: -1872.67505532 Eh
Zero-point correction 0.453718 Eh
Thermal correction to Energy 0.482905 Eh
Thermal correction to Enthalpy 0.483849 Eh
Thermal correction to Gibbs Free Energy 0.391181 Eh
Sum of electronic and zero-point Energies -1872.221337 Eh
Sum of electronic and thermal Energies -1872.192150 Eh
Sum of electronic and thermal Enthalpies -1872.191206 Eh
Sum of electronic and thermal Free Energies -1872.283874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0024 -3.4936 0.0000 3.4936

Quadrupole moment

XX YY ZZ XY XZ YZ
6.9975 -133.6490 -193.4107 0.0044 -0.5527 0.0040

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