GENERAL INFO

Title: 000174106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 2 O 6 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1977.38645349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0298 0.2991 0.0243 0.3015

Quadrupole moment

XX YY ZZ XY XZ YZ
46.1914 -143.3891 -144.3210 -0.4330 -62.4826 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -1977.38647953 Eh
Zero-point correction 0.370099 Eh
Thermal correction to Energy 0.397391 Eh
Thermal correction to Enthalpy 0.398335 Eh
Thermal correction to Gibbs Free Energy 0.310206 Eh
Sum of electronic and zero-point Energies -1977.016381 Eh
Sum of electronic and thermal Energies -1976.989088 Eh
Sum of electronic and thermal Enthalpies -1976.988144 Eh
Sum of electronic and thermal Free Energies -1977.076274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0313 0.0153 -3.9419 3.9420

Quadrupole moment

XX YY ZZ XY XZ YZ
40.8190 -138.9437 -141.7809 69.9973 0.0034 0.0095

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