GENERAL INFO

Title: 000130288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 31 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: -1566.16460926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7532 2.1157 5.6669 6.0957

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7526 -160.6713 -177.1179 17.3555 20.6790 -2.7918

JOB |

Energies

Energy Value Units
SCF Done: -1566.16457083 Eh
Zero-point correction 0.484347 Eh
Thermal correction to Energy 0.511570 Eh
Thermal correction to Enthalpy 0.512514 Eh
Thermal correction to Gibbs Free Energy 0.424076 Eh
Sum of electronic and zero-point Energies -1565.680223 Eh
Sum of electronic and thermal Energies -1565.653001 Eh
Sum of electronic and thermal Enthalpies -1565.652057 Eh
Sum of electronic and thermal Free Energies -1565.740495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2605 3.7436 4.8038 6.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1504 -164.2814 -166.9777 23.9464 18.2537 -1.8096

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