GENERAL INFO

Title: 000128440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 N 2 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: -1732.27342150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9990 0.5396 -1.5872 1.9515

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4002 -180.1988 -185.9868 7.2634 -8.6994 11.1001

JOB |

Energies

Energy Value Units
SCF Done: -1732.27345474 Eh
Zero-point correction 0.378496 Eh
Thermal correction to Energy 0.405891 Eh
Thermal correction to Enthalpy 0.406835 Eh
Thermal correction to Gibbs Free Energy 0.314758 Eh
Sum of electronic and zero-point Energies -1731.894959 Eh
Sum of electronic and thermal Energies -1731.867564 Eh
Sum of electronic and thermal Enthalpies -1731.866620 Eh
Sum of electronic and thermal Free Energies -1731.958697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3564 -0.6680 -1.2337 1.9514

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9941 -181.9402 -178.7397 10.6300 7.7053 -8.5786

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