GENERAL INFO

Title: 000290755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H23NO4S
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: -1680.35038168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3465 1.9323 -1.3431 2.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6468 -181.6058 -175.2014 -3.4175 -0.3703 7.0905

JOB |

Energies

Energy Value Units
SCF Done: -1680.35034706 Eh
Zero-point correction 0.413854 Eh
Thermal correction to Energy 0.442193 Eh
Thermal correction to Enthalpy 0.443137 Eh
Thermal correction to Gibbs Free Energy 0.347599 Eh
Sum of electronic and zero-point Energies -1679.936493 Eh
Sum of electronic and thermal Energies -1679.908154 Eh
Sum of electronic and thermal Enthalpies -1679.907210 Eh
Sum of electronic and thermal Free Energies -1680.002748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5300 -2.0491 -1.0853 2.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9230 -183.3236 -173.5016 -1.9456 1.0893 -5.6027

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