GENERAL INFO

Title: 000194870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 N 1 O 15 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: -2127.38275577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1235 1.3421 -1.5836 6.4658

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6374 -214.2633 -197.8481 -6.5292 2.8168 8.2681

JOB |

Energies

Energy Value Units
SCF Done: -2127.38289277 Eh
Zero-point correction 0.419985 Eh
Thermal correction to Energy 0.454122 Eh
Thermal correction to Enthalpy 0.455066 Eh
Thermal correction to Gibbs Free Energy 0.353765 Eh
Sum of electronic and zero-point Energies -2126.962907 Eh
Sum of electronic and thermal Energies -2126.928771 Eh
Sum of electronic and thermal Enthalpies -2126.927827 Eh
Sum of electronic and thermal Free Energies -2127.029128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4347 -5.4107 -0.8589 6.4661

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.1352 -194.2688 -195.5481 -12.7227 -7.0898 -0.9783

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