GENERAL INFO

Title: 000089330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1834.62193374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9263 1.5249 -0.7337 1.9292

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4608 -170.4498 -151.8305 3.4509 3.3067 21.7721

JOB |

Energies

Energy Value Units
SCF Done: -1834.62188300 Eh
Zero-point correction 0.448362 Eh
Thermal correction to Energy 0.476034 Eh
Thermal correction to Enthalpy 0.476978 Eh
Thermal correction to Gibbs Free Energy 0.388504 Eh
Sum of electronic and zero-point Energies -1834.173521 Eh
Sum of electronic and thermal Energies -1834.145849 Eh
Sum of electronic and thermal Enthalpies -1834.144905 Eh
Sum of electronic and thermal Free Energies -1834.233379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5274 -0.2256 0.4728 1.6147

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0350 -136.7644 -185.1749 10.0676 2.4236 2.8285

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