GENERAL INFO

Title: 000191146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 N 1 O 4 S 2
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: -1545.20203694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 10.2716 -0.4312 10.2806

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1236 -126.2881 -134.2574 -0.0252 0.5574 -0.5881

JOB |

Energies

Energy Value Units
SCF Done: -1545.20198498 Eh
Zero-point correction 0.327331 Eh
Thermal correction to Energy 0.351415 Eh
Thermal correction to Enthalpy 0.352360 Eh
Thermal correction to Gibbs Free Energy 0.267039 Eh
Sum of electronic and zero-point Energies -1544.874654 Eh
Sum of electronic and thermal Energies -1544.850570 Eh
Sum of electronic and thermal Enthalpies -1544.849625 Eh
Sum of electronic and thermal Free Energies -1544.934946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 10.2113 -1.1929 10.2808

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1176 -126.0208 -134.2383 0.1114 0.5149 -0.7425

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