GENERAL INFO

Title: 000025690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 N 3 O 2 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: -1604.87546871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0752 -0.7414 -0.0425 1.3068

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6644 -168.3667 -187.6178 -6.8487 2.1652 -2.6151

JOB |

Energies

Energy Value Units
SCF Done: -1604.87527883 Eh
Zero-point correction 0.478103 Eh
Thermal correction to Energy 0.505097 Eh
Thermal correction to Enthalpy 0.506041 Eh
Thermal correction to Gibbs Free Energy 0.419788 Eh
Sum of electronic and zero-point Energies -1604.397176 Eh
Sum of electronic and thermal Energies -1604.370182 Eh
Sum of electronic and thermal Enthalpies -1604.369238 Eh
Sum of electronic and thermal Free Energies -1604.455491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9788 -0.8512 -0.1503 1.3058

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8050 -172.2000 -185.3644 7.0023 4.2243 6.3695

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