GENERAL INFO

Title: 000269903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22N2O7S
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: -1541.25731463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3050 -0.3223 -1.8139 1.8673

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5837 -156.8661 -149.1406 -18.7461 -13.9885 1.6251

JOB |

Energies

Energy Value Units
SCF Done: -1541.25733784 Eh
Zero-point correction 0.356046 Eh
Thermal correction to Energy 0.382128 Eh
Thermal correction to Enthalpy 0.383073 Eh
Thermal correction to Gibbs Free Energy 0.297780 Eh
Sum of electronic and zero-point Energies -1540.901292 Eh
Sum of electronic and thermal Energies -1540.875209 Eh
Sum of electronic and thermal Enthalpies -1540.874265 Eh
Sum of electronic and thermal Free Energies -1540.959558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1266 -0.0110 1.8630 1.8673

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1326 -157.3324 -151.5179 15.7928 16.9191 -1.3298

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