GENERAL INFO

Title: 000279385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H24N2O4S
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: -1887.76152443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8384 -4.5472 -3.4873 7.4999

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.8740 -196.6000 -198.5987 16.9924 16.4818 4.2186

JOB |

Energies

Energy Value Units
SCF Done: -1887.76149105 Eh
Zero-point correction 0.452416 Eh
Thermal correction to Energy 0.483540 Eh
Thermal correction to Enthalpy 0.484484 Eh
Thermal correction to Gibbs Free Energy 0.385001 Eh
Sum of electronic and zero-point Energies -1887.309075 Eh
Sum of electronic and thermal Energies -1887.277951 Eh
Sum of electronic and thermal Enthalpies -1887.277007 Eh
Sum of electronic and thermal Free Energies -1887.376490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0219 -2.7725 6.2796 7.5001

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.8320 -202.2593 -208.0087 -9.1070 25.7864 1.4554

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