GENERAL INFO

Title: 000068920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 3 O 5 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: -1561.36990274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1162 3.8493 1.5472 4.2962

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4816 -173.9187 -148.9101 -28.2397 -16.9747 -19.4046

JOB |

Energies

Energy Value Units
SCF Done: -1561.36980617 Eh
Zero-point correction 0.398907 Eh
Thermal correction to Energy 0.426940 Eh
Thermal correction to Enthalpy 0.427884 Eh
Thermal correction to Gibbs Free Energy 0.336217 Eh
Sum of electronic and zero-point Energies -1560.970899 Eh
Sum of electronic and thermal Energies -1560.942867 Eh
Sum of electronic and thermal Enthalpies -1560.941922 Eh
Sum of electronic and thermal Free Energies -1561.033589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3884 3.5781 1.9303 4.2961

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8519 -163.9728 -154.2308 -26.7544 -21.2277 -20.3106

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