GENERAL INFO

Title: 000055332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 1 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: -1416.30369088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0146 2.0235 -1.6445 2.7979

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8895 -157.8811 -149.3168 14.7019 -3.4964 7.5075

JOB |

Energies

Energy Value Units
SCF Done: -1416.30367996 Eh
Zero-point correction 0.417041 Eh
Thermal correction to Energy 0.443019 Eh
Thermal correction to Enthalpy 0.443963 Eh
Thermal correction to Gibbs Free Energy 0.358430 Eh
Sum of electronic and zero-point Energies -1415.886639 Eh
Sum of electronic and thermal Energies -1415.860661 Eh
Sum of electronic and thermal Enthalpies -1415.859717 Eh
Sum of electronic and thermal Free Energies -1415.945250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9084 -2.4547 -0.9903 2.7985

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7884 -162.6384 -145.4774 13.1741 -1.6569 -3.5537

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