GENERAL INFO

Title: 000124839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -1485.20478782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2600 -2.4062 -2.0734 3.8983

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2964 -138.8807 -153.2124 3.7742 -21.2048 9.6762

JOB |

Energies

Energy Value Units
SCF Done: -1485.20485193 Eh
Zero-point correction 0.375717 Eh
Thermal correction to Energy 0.401104 Eh
Thermal correction to Enthalpy 0.402048 Eh
Thermal correction to Gibbs Free Energy 0.318448 Eh
Sum of electronic and zero-point Energies -1484.829134 Eh
Sum of electronic and thermal Energies -1484.803748 Eh
Sum of electronic and thermal Enthalpies -1484.802804 Eh
Sum of electronic and thermal Free Energies -1484.886404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4934 -2.9146 -0.6960 3.8983

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5969 -136.9660 -153.1643 -13.4708 -16.2808 -2.9176

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