GENERAL INFO

Title: 000025668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17502
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: -1604.87244921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0925 -4.1454 0.9517 6.6351

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.5282 -170.3252 -184.0414 5.0297 3.0673 0.7717

JOB |

Energies

Energy Value Units
SCF Done: -1604.87234257 Eh
Zero-point correction 0.478238 Eh
Thermal correction to Energy 0.504381 Eh
Thermal correction to Enthalpy 0.505325 Eh
Thermal correction to Gibbs Free Energy 0.421128 Eh
Sum of electronic and zero-point Energies -1604.394104 Eh
Sum of electronic and thermal Energies -1604.367961 Eh
Sum of electronic and thermal Enthalpies -1604.367017 Eh
Sum of electronic and thermal Free Energies -1604.451215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0400 5.1896 0.8780 6.6351

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.8273 -169.7177 -184.0843 -2.0142 -3.0648 -1.9103

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