GENERAL INFO

Title: 000210571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 25 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: -1584.58815749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2376 -3.1085 0.2936 6.0977

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9484 -132.8732 -123.9649 8.7555 4.4227 -3.0784

JOB |

Energies

Energy Value Units
SCF Done: -1584.58816080 Eh
Zero-point correction 0.356594 Eh
Thermal correction to Energy 0.382051 Eh
Thermal correction to Enthalpy 0.382996 Eh
Thermal correction to Gibbs Free Energy 0.294741 Eh
Sum of electronic and zero-point Energies -1584.231567 Eh
Sum of electronic and thermal Energies -1584.206109 Eh
Sum of electronic and thermal Enthalpies -1584.205165 Eh
Sum of electronic and thermal Free Energies -1584.293419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2277 0.8514 3.0215 6.0978

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4967 -126.9718 -129.8320 7.4902 8.4498 -5.1852

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