GENERAL INFO

Title: 000235620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H19N3O6S
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: -1937.49751500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9760 -3.9306 -1.2589 10.7961

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2381 -202.3933 -214.4238 9.9265 12.4301 -5.0828

JOB |

Energies

Energy Value Units
SCF Done: -1937.49752472 Eh
Zero-point correction 0.385550 Eh
Thermal correction to Energy 0.416934 Eh
Thermal correction to Enthalpy 0.417878 Eh
Thermal correction to Gibbs Free Energy 0.319041 Eh
Sum of electronic and zero-point Energies -1937.111975 Eh
Sum of electronic and thermal Energies -1937.080591 Eh
Sum of electronic and thermal Enthalpies -1937.079646 Eh
Sum of electronic and thermal Free Energies -1937.178484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0196 3.7944 1.3297 10.7962

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7643 -201.3911 -214.6518 -7.8008 -12.0693 -4.8413

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