GENERAL INFO

Title: 000192123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 N 1 O 3 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: -1571.89308408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4248 -5.5872 -1.3698 6.2428

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1276 -184.9984 -174.3407 7.5562 -6.1507 4.2455

JOB |

Energies

Energy Value Units
SCF Done: -1571.89305258 Eh
Zero-point correction 0.487184 Eh
Thermal correction to Energy 0.516042 Eh
Thermal correction to Enthalpy 0.516986 Eh
Thermal correction to Gibbs Free Energy 0.425645 Eh
Sum of electronic and zero-point Energies -1571.405869 Eh
Sum of electronic and thermal Energies -1571.377011 Eh
Sum of electronic and thermal Enthalpies -1571.376067 Eh
Sum of electronic and thermal Free Energies -1571.467408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1393 -5.7943 -0.9035 6.2424

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0483 -182.1961 -174.8769 5.6408 -6.6432 6.3811

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