GENERAL INFO

Title: 000103597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 1 O 4 S 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1772.89684727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4822 -0.3449 -2.0156 3.2160

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4731 -106.0553 -149.1496 -2.2303 7.9686 4.9527

JOB |

Energies

Energy Value Units
SCF Done: -1772.89676523 Eh
Zero-point correction 0.354884 Eh
Thermal correction to Energy 0.380321 Eh
Thermal correction to Enthalpy 0.381265 Eh
Thermal correction to Gibbs Free Energy 0.297524 Eh
Sum of electronic and zero-point Energies -1772.541881 Eh
Sum of electronic and thermal Energies -1772.516444 Eh
Sum of electronic and thermal Enthalpies -1772.515500 Eh
Sum of electronic and thermal Free Energies -1772.599241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7277 -1.9943 0.1269 4.2296

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3285 -104.6675 -151.1134 -2.8055 7.4021 -0.1873

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