GENERAL INFO

Title: 000050115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1525.52507359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0769 0.5049 -6.7107 7.8683

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3954 -140.3054 -166.4120 -2.2933 12.6937 -1.4864

JOB |

Energies

Energy Value Units
SCF Done: -1525.52509293 Eh
Zero-point correction 0.423713 Eh
Thermal correction to Energy 0.452366 Eh
Thermal correction to Enthalpy 0.453310 Eh
Thermal correction to Gibbs Free Energy 0.360418 Eh
Sum of electronic and zero-point Energies -1525.101380 Eh
Sum of electronic and thermal Energies -1525.072727 Eh
Sum of electronic and thermal Enthalpies -1525.071783 Eh
Sum of electronic and thermal Free Energies -1525.164675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3318 0.1032 6.5673 7.8680

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6595 -141.3451 -165.5896 2.5942 -12.3813 -3.3919

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