GENERAL INFO

Title: 000250798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H29N3O3S
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: -1679.85788678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4644 -3.4167 -1.5380 4.4847

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5192 -176.5232 -193.1805 19.3598 -8.8475 -14.9512

JOB |

Energies

Energy Value Units
SCF Done: -1679.85787699 Eh
Zero-point correction 0.477607 Eh
Thermal correction to Energy 0.507606 Eh
Thermal correction to Enthalpy 0.508550 Eh
Thermal correction to Gibbs Free Energy 0.412951 Eh
Sum of electronic and zero-point Energies -1679.380270 Eh
Sum of electronic and thermal Energies -1679.350271 Eh
Sum of electronic and thermal Enthalpies -1679.349327 Eh
Sum of electronic and thermal Free Energies -1679.444926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3826 -3.1800 2.0769 4.4836

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.1981 -173.0753 -196.4177 -20.7094 -6.1277 12.3146

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