GENERAL INFO

Title: 000130282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 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: -1602.84939349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1980 -7.9280 -2.9850 8.4736

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1041 -154.9601 -174.2090 14.6689 23.0308 -9.2425

JOB |

Energies

Energy Value Units
SCF Done: -1602.84936606 Eh
Zero-point correction 0.460043 Eh
Thermal correction to Energy 0.489540 Eh
Thermal correction to Enthalpy 0.490484 Eh
Thermal correction to Gibbs Free Energy 0.395194 Eh
Sum of electronic and zero-point Energies -1602.389324 Eh
Sum of electronic and thermal Energies -1602.359826 Eh
Sum of electronic and thermal Enthalpies -1602.358882 Eh
Sum of electronic and thermal Free Energies -1602.454172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1975 8.0374 -2.6748 8.4731

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5983 -154.1261 -174.3228 15.2629 -22.3906 10.1198

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