GENERAL INFO

Title: 000001268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 N 3 O 4 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: -1754.09085817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4499 3.7217 0.9188 3.8598

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2568 -191.6709 -190.3798 11.5174 2.6449 15.9690

JOB |

Energies

Energy Value Units
SCF Done: -1754.09072519 Eh
Zero-point correction 0.463901 Eh
Thermal correction to Energy 0.494507 Eh
Thermal correction to Enthalpy 0.495451 Eh
Thermal correction to Gibbs Free Energy 0.395333 Eh
Sum of electronic and zero-point Energies -1753.626824 Eh
Sum of electronic and thermal Energies -1753.596219 Eh
Sum of electronic and thermal Enthalpies -1753.595274 Eh
Sum of electronic and thermal Free Energies -1753.695392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4688 3.5621 0.2370 3.8603

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1720 -186.0836 -199.2167 -4.3713 0.6245 -13.1997

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