GENERAL INFO

Title: 000187569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 3 O 5 S 1
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: -1750.70779407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0709 2.1162 -3.9448 4.9324

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.8460 -154.3602 -199.0232 -0.7653 15.7597 0.0790

JOB |

Energies

Energy Value Units
SCF Done: -1750.70776143 Eh
Zero-point correction 0.407851 Eh
Thermal correction to Energy 0.436960 Eh
Thermal correction to Enthalpy 0.437905 Eh
Thermal correction to Gibbs Free Energy 0.344679 Eh
Sum of electronic and zero-point Energies -1750.299910 Eh
Sum of electronic and thermal Energies -1750.270801 Eh
Sum of electronic and thermal Enthalpies -1750.269857 Eh
Sum of electronic and thermal Free Energies -1750.363082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6081 2.1189 4.1542 4.9329

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.3574 -162.8695 -180.6941 -20.0193 8.8371 1.8117

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