GENERAL INFO

Title: 000286213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H22N2O4S
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: -1810.26740605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2909 -5.0962 4.0304 6.8894

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9975 -234.6400 -196.4864 16.8182 13.4667 -9.0280

JOB |

Energies

Energy Value Units
SCF Done: -1810.26734009 Eh
Zero-point correction 0.415291 Eh
Thermal correction to Energy 0.445250 Eh
Thermal correction to Enthalpy 0.446194 Eh
Thermal correction to Gibbs Free Energy 0.348958 Eh
Sum of electronic and zero-point Energies -1809.852049 Eh
Sum of electronic and thermal Energies -1809.822090 Eh
Sum of electronic and thermal Enthalpies -1809.821146 Eh
Sum of electronic and thermal Free Energies -1809.918382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4823 -4.5318 4.9730 6.8895

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3849 -241.3771 -194.0756 5.4851 9.2820 -2.3925

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