GENERAL INFO

Title: 000276725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H25NO9S2
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: -2036.24748476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7030 -2.2469 -1.9101 3.0317

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1528 -168.0651 -150.9768 19.1225 -8.1656 2.9053

JOB |

Energies

Energy Value Units
SCF Done: -2036.24731203 Eh
Zero-point correction 0.386771 Eh
Thermal correction to Energy 0.416608 Eh
Thermal correction to Enthalpy 0.417552 Eh
Thermal correction to Gibbs Free Energy 0.325770 Eh
Sum of electronic and zero-point Energies -2035.860541 Eh
Sum of electronic and thermal Energies -2035.830704 Eh
Sum of electronic and thermal Enthalpies -2035.829760 Eh
Sum of electronic and thermal Free Energies -2035.921542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6887 -2.4152 1.6985 3.0319

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3930 -167.7537 -151.8595 -17.9117 -10.1815 -4.1324

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