GENERAL INFO

Title: 000132419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 N 2 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: -1469.26078517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3152 -2.1545 -2.5843 3.3793

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0348 -161.6880 -150.5566 -1.7793 16.7447 -1.9963

JOB |

Energies

Energy Value Units
SCF Done: -1469.26067240 Eh
Zero-point correction 0.387449 Eh
Thermal correction to Energy 0.413031 Eh
Thermal correction to Enthalpy 0.413975 Eh
Thermal correction to Gibbs Free Energy 0.330413 Eh
Sum of electronic and zero-point Energies -1468.873223 Eh
Sum of electronic and thermal Energies -1468.847642 Eh
Sum of electronic and thermal Enthalpies -1468.846697 Eh
Sum of electronic and thermal Free Energies -1468.930259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1917 2.2078 -2.5514 3.3795

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7593 -148.5562 -161.4516 -17.8849 0.9787 -0.3501

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