GENERAL INFO

Title: 000133114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1 O 8 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: -1558.50124412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7598 -1.4885 1.5334 2.2681

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6233 -138.7049 -148.4031 17.6198 -3.1825 17.2409

JOB |

Energies

Energy Value Units
SCF Done: -1558.50120229 Eh
Zero-point correction 0.291030 Eh
Thermal correction to Energy 0.318321 Eh
Thermal correction to Enthalpy 0.319265 Eh
Thermal correction to Gibbs Free Energy 0.230527 Eh
Sum of electronic and zero-point Energies -1558.210172 Eh
Sum of electronic and thermal Energies -1558.182881 Eh
Sum of electronic and thermal Enthalpies -1558.181937 Eh
Sum of electronic and thermal Free Energies -1558.270675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5954 1.4192 1.6660 2.2681

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7243 -135.0138 -150.6978 18.9381 6.5398 -15.5474

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