GENERAL INFO

Title: 000184039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 2 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: -1463.43099968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8160 -5.5174 2.1802 6.2043

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0350 -143.6161 -133.1006 -6.1938 -15.8229 0.4961

JOB |

Energies

Energy Value Units
SCF Done: -1463.43090291 Eh
Zero-point correction 0.301020 Eh
Thermal correction to Energy 0.325037 Eh
Thermal correction to Enthalpy 0.325981 Eh
Thermal correction to Gibbs Free Energy 0.244854 Eh
Sum of electronic and zero-point Energies -1463.129883 Eh
Sum of electronic and thermal Energies -1463.105866 Eh
Sum of electronic and thermal Enthalpies -1463.104922 Eh
Sum of electronic and thermal Free Energies -1463.186049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5125 5.5408 -1.2160 6.2041

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4290 -136.4899 -139.9131 4.0567 14.7076 6.1707

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