GENERAL INFO

Title: 000000495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 N 1 O 6 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: -1256.18568076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2018 0.1085 3.2484 5.3122

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5925 -115.5451 -101.0786 0.7682 11.2017 -6.8756

JOB |

Energies

Energy Value Units
SCF Done: -1256.18556170 Eh
Zero-point correction 0.268650 Eh
Thermal correction to Energy 0.286916 Eh
Thermal correction to Enthalpy 0.287860 Eh
Thermal correction to Gibbs Free Energy 0.221348 Eh
Sum of electronic and zero-point Energies -1255.916912 Eh
Sum of electronic and thermal Energies -1255.898646 Eh
Sum of electronic and thermal Enthalpies -1255.897702 Eh
Sum of electronic and thermal Free Energies -1255.964214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1951 -0.6450 3.1948 5.3123

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5899 -112.5776 -104.2548 -1.2046 11.6210 -8.8999

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