GENERAL INFO

Title: 000216408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19N3O6S
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: -1823.25111301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.4979 0.8158 -1.2484 16.5651

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7381 -173.3283 -196.4216 45.9284 17.0638 -4.5845

JOB |

Energies

Energy Value Units
SCF Done: -1823.25113007 Eh
Zero-point correction 0.365127 Eh
Thermal correction to Energy 0.395290 Eh
Thermal correction to Enthalpy 0.396234 Eh
Thermal correction to Gibbs Free Energy 0.300612 Eh
Sum of electronic and zero-point Energies -1822.886003 Eh
Sum of electronic and thermal Energies -1822.855840 Eh
Sum of electronic and thermal Enthalpies -1822.854896 Eh
Sum of electronic and thermal Free Energies -1822.950518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.4796 -0.9731 1.3711 16.5651

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0479 -173.0211 -195.8695 -45.2266 -14.0657 -5.9944

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