GENERAL INFO

Title: 000269671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H21N3O5S
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: -1825.40421797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.7834 -5.8166 -1.0186 18.7381

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.7254 -199.1185 -193.1101 23.5614 -18.6682 -0.3939

JOB |

Energies

Energy Value Units
SCF Done: -1825.40417610 Eh
Zero-point correction 0.392637 Eh
Thermal correction to Energy 0.424140 Eh
Thermal correction to Enthalpy 0.425084 Eh
Thermal correction to Gibbs Free Energy 0.324134 Eh
Sum of electronic and zero-point Energies -1825.011539 Eh
Sum of electronic and thermal Energies -1824.980037 Eh
Sum of electronic and thermal Enthalpies -1824.979092 Eh
Sum of electronic and thermal Free Energies -1825.080043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.8514 5.5332 1.3488 18.7379

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.5664 -199.4122 -193.2730 -27.4502 17.3181 -0.6044

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