GENERAL INFO

Title: 000294800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H25N3O5S
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: -1903.88887772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9605 1.9497 0.8133 4.4887

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9101 -171.6011 -217.5044 4.0075 3.5489 18.5032

JOB |

Energies

Energy Value Units
SCF Done: -1903.88892682 Eh
Zero-point correction 0.452666 Eh
Thermal correction to Energy 0.484899 Eh
Thermal correction to Enthalpy 0.485843 Eh
Thermal correction to Gibbs Free Energy 0.385573 Eh
Sum of electronic and zero-point Energies -1903.436260 Eh
Sum of electronic and thermal Energies -1903.404028 Eh
Sum of electronic and thermal Enthalpies -1903.403084 Eh
Sum of electronic and thermal Free Energies -1903.503353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8261 3.4259 0.6530 4.4888

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7339 -171.4702 -222.3800 5.2240 5.0137 8.8019

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