GENERAL INFO

Title: 000033649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 N 2 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: -1508.32278787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2287 -5.5308 0.4325 5.5524

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8572 -165.5081 -154.9132 -14.5507 -25.0634 -7.1905

JOB |

Energies

Energy Value Units
SCF Done: -1508.32280894 Eh
Zero-point correction 0.415223 Eh
Thermal correction to Energy 0.440663 Eh
Thermal correction to Enthalpy 0.441607 Eh
Thermal correction to Gibbs Free Energy 0.359991 Eh
Sum of electronic and zero-point Energies -1507.907586 Eh
Sum of electronic and thermal Energies -1507.882146 Eh
Sum of electronic and thermal Enthalpies -1507.881201 Eh
Sum of electronic and thermal Free Energies -1507.962818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1162 2.1866 -5.1025 5.5525

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9511 -161.2538 -159.9063 29.7436 -2.5608 6.0707

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