GENERAL INFO

Title: 000186917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 2 O 5 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: -1505.08018013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7081 2.8294 -2.4220 11.3373

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8219 -160.0860 -140.4808 8.3931 -14.6693 9.7190

JOB |

Energies

Energy Value Units
SCF Done: -1505.08013085 Eh
Zero-point correction 0.361334 Eh
Thermal correction to Energy 0.388036 Eh
Thermal correction to Enthalpy 0.388980 Eh
Thermal correction to Gibbs Free Energy 0.300363 Eh
Sum of electronic and zero-point Energies -1504.718797 Eh
Sum of electronic and thermal Energies -1504.692095 Eh
Sum of electronic and thermal Enthalpies -1504.691150 Eh
Sum of electronic and thermal Free Energies -1504.779768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8805 4.2866 3.5408 11.3375

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9442 -161.8955 -143.7480 -5.5886 -16.2060 -10.7925

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