GENERAL INFO

Title: 000266579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H24N2O4S
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: -1697.44193075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4158 -0.2576 -1.0992 5.5322

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4087 -157.7847 -169.2718 4.1506 -10.7646 -6.7999

JOB |

Energies

Energy Value Units
SCF Done: -1697.44195375 Eh
Zero-point correction 0.416357 Eh
Thermal correction to Energy 0.446895 Eh
Thermal correction to Enthalpy 0.447840 Eh
Thermal correction to Gibbs Free Energy 0.350784 Eh
Sum of electronic and zero-point Energies -1697.025596 Eh
Sum of electronic and thermal Energies -1696.995058 Eh
Sum of electronic and thermal Enthalpies -1696.994114 Eh
Sum of electronic and thermal Free Energies -1697.091170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2335 1.4645 1.0366 5.5325

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0316 -159.8723 -172.1964 -9.4251 9.1719 -1.9304

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