GENERAL INFO

Title: 000121657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92418
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: -1733.05282160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0341 -12.3107 -1.4035 12.3905

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8667 -174.2396 -195.2326 0.2462 -0.3160 -19.3676

JOB |

Energies

Energy Value Units
SCF Done: -1733.05282899 Eh
Zero-point correction 0.382879 Eh
Thermal correction to Energy 0.410317 Eh
Thermal correction to Enthalpy 0.411262 Eh
Thermal correction to Gibbs Free Energy 0.320170 Eh
Sum of electronic and zero-point Energies -1732.669950 Eh
Sum of electronic and thermal Energies -1732.642512 Eh
Sum of electronic and thermal Enthalpies -1732.641567 Eh
Sum of electronic and thermal Free Energies -1732.732659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0703 12.3250 -1.2704 12.3905

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8630 -173.2262 -194.7337 0.2682 0.3240 19.1303

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