GENERAL INFO

Title: 000114282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1656.33025356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9011 -7.3810 -0.3262 7.6289

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7900 -106.4389 -122.2703 -17.3578 -9.4729 -0.4565

JOB |

Energies

Energy Value Units
SCF Done: -1656.33020014 Eh
Zero-point correction 0.293491 Eh
Thermal correction to Energy 0.315687 Eh
Thermal correction to Enthalpy 0.316631 Eh
Thermal correction to Gibbs Free Energy 0.241982 Eh
Sum of electronic and zero-point Energies -1656.036709 Eh
Sum of electronic and thermal Energies -1656.014513 Eh
Sum of electronic and thermal Enthalpies -1656.013569 Eh
Sum of electronic and thermal Free Energies -1656.088218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5132 7.6003 -0.1840 8.3751

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3177 -101.4581 -124.2401 17.7961 2.7631 -4.3652

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