GENERAL INFO

Title: 000270086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H28N4O2S
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: -1735.13354055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0557 -0.4500 -1.6721 5.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9501 -192.5239 -201.3398 -8.2993 20.8044 -6.4669

JOB |

Energies

Energy Value Units
SCF Done: -1735.13353416 Eh
Zero-point correction 0.485419 Eh
Thermal correction to Energy 0.514209 Eh
Thermal correction to Enthalpy 0.515153 Eh
Thermal correction to Gibbs Free Energy 0.424221 Eh
Sum of electronic and zero-point Energies -1734.648115 Eh
Sum of electronic and thermal Energies -1734.619325 Eh
Sum of electronic and thermal Enthalpies -1734.618381 Eh
Sum of electronic and thermal Free Energies -1734.709314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0578 -0.6836 1.5839 5.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5733 -193.0304 -199.8785 6.7713 20.5125 7.6640

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