GENERAL INFO

Title: 000272324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17N3O4S
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: -1633.63943096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4486 -1.2565 6.2989 9.8355

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.3331 -130.8468 -183.2674 -25.6206 3.4793 1.3737

JOB |

Energies

Energy Value Units
SCF Done: -1633.63942150 Eh
Zero-point correction 0.328626 Eh
Thermal correction to Energy 0.354870 Eh
Thermal correction to Enthalpy 0.355815 Eh
Thermal correction to Gibbs Free Energy 0.264866 Eh
Sum of electronic and zero-point Energies -1633.310795 Eh
Sum of electronic and thermal Energies -1633.284551 Eh
Sum of electronic and thermal Enthalpies -1633.283607 Eh
Sum of electronic and thermal Free Energies -1633.374556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2177 5.0041 -4.4275 9.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0666 -155.1440 -181.9799 38.0711 5.4623 4.4899

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