GENERAL INFO

Title: 000025689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 20 N 2 O 4 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: -1733.05105730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0129 10.2518 0.0469 10.2519

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4566 -177.4390 -187.4480 0.0393 0.0112 18.7414

JOB |

Energies

Energy Value Units
SCF Done: -1733.05103905 Eh
Zero-point correction 0.382835 Eh
Thermal correction to Energy 0.411165 Eh
Thermal correction to Enthalpy 0.412109 Eh
Thermal correction to Gibbs Free Energy 0.319366 Eh
Sum of electronic and zero-point Energies -1732.668204 Eh
Sum of electronic and thermal Energies -1732.639875 Eh
Sum of electronic and thermal Enthalpies -1732.638930 Eh
Sum of electronic and thermal Free Energies -1732.731674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0055 10.2511 0.1333 10.2520

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4571 -178.8554 -187.1405 -0.0010 -0.0068 18.4584

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