GENERAL INFO

Title: 000210267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 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: -1697.56501351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4350 1.9142 0.5430 3.9697

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7312 -141.9657 -140.0652 7.3768 6.6274 2.9261

JOB |

Energies

Energy Value Units
SCF Done: -1697.56498006 Eh
Zero-point correction 0.351704 Eh
Thermal correction to Energy 0.376886 Eh
Thermal correction to Enthalpy 0.377830 Eh
Thermal correction to Gibbs Free Energy 0.291012 Eh
Sum of electronic and zero-point Energies -1697.213276 Eh
Sum of electronic and thermal Energies -1697.188094 Eh
Sum of electronic and thermal Enthalpies -1697.187150 Eh
Sum of electronic and thermal Free Energies -1697.273969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3946 -2.0470 -0.2127 3.9697

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.7248 -141.4773 -140.7756 -7.4096 -4.6183 2.9913

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