GENERAL INFO

Title: 000231116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17N3O4S2
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: -2069.82176980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9766 0.6809 0.5676 3.1058

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8345 -190.9981 -196.4086 -6.1299 -0.2233 8.1269

JOB |

Energies

Energy Value Units
SCF Done: -2069.82177530 Eh
Zero-point correction 0.338744 Eh
Thermal correction to Energy 0.366863 Eh
Thermal correction to Enthalpy 0.367807 Eh
Thermal correction to Gibbs Free Energy 0.277261 Eh
Sum of electronic and zero-point Energies -2069.483031 Eh
Sum of electronic and thermal Energies -2069.454912 Eh
Sum of electronic and thermal Enthalpies -2069.453968 Eh
Sum of electronic and thermal Free Energies -2069.544514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9730 0.7541 0.4880 3.1058

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5425 -189.4992 -198.2805 -5.8323 0.4965 7.1216

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