GENERAL INFO

Title: 000281394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H19N5O4S2
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: -2256.38268845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4652 3.6943 0.1092 3.9757

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.8670 -218.2686 -216.3404 26.2629 2.3015 -16.6968

JOB |

Energies

Energy Value Units
SCF Done: -2256.38263689 Eh
Zero-point correction 0.378670 Eh
Thermal correction to Energy 0.410173 Eh
Thermal correction to Enthalpy 0.411117 Eh
Thermal correction to Gibbs Free Energy 0.308474 Eh
Sum of electronic and zero-point Energies -2256.003966 Eh
Sum of electronic and thermal Energies -2255.972464 Eh
Sum of electronic and thermal Enthalpies -2255.971520 Eh
Sum of electronic and thermal Free Energies -2256.074163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0422 3.3093 -0.8260 3.9754

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.7407 -202.6491 -222.0448 -25.0994 11.0086 11.0718

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