GENERAL INFO

Title: 000186855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 N 2 O 7 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: -1939.30315787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1724 -1.3897 4.1895 4.9196

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6701 -145.2045 -157.1316 4.8878 -6.5263 -0.3532

JOB |

Energies

Energy Value Units
SCF Done: -1939.30296347 Eh
Zero-point correction 0.355405 Eh
Thermal correction to Energy 0.383330 Eh
Thermal correction to Enthalpy 0.384274 Eh
Thermal correction to Gibbs Free Energy 0.292958 Eh
Sum of electronic and zero-point Energies -1938.947559 Eh
Sum of electronic and thermal Energies -1938.919633 Eh
Sum of electronic and thermal Enthalpies -1938.918689 Eh
Sum of electronic and thermal Free Energies -1939.010006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3124 1.3929 4.1135 4.9202

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5677 -147.7265 -156.7892 9.1187 5.0664 -1.8777

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