GENERAL INFO

Title: 000188322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 2 O 4 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: -1353.67944633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3828 4.2351 -1.9591 5.2394

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3576 -132.0978 -134.5437 14.7997 1.0515 14.6536

JOB |

Energies

Energy Value Units
SCF Done: -1353.67936884 Eh
Zero-point correction 0.345116 Eh
Thermal correction to Energy 0.370250 Eh
Thermal correction to Enthalpy 0.371194 Eh
Thermal correction to Gibbs Free Energy 0.284316 Eh
Sum of electronic and zero-point Energies -1353.334253 Eh
Sum of electronic and thermal Energies -1353.309119 Eh
Sum of electronic and thermal Enthalpies -1353.308175 Eh
Sum of electronic and thermal Free Energies -1353.395053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6657 3.6580 -3.3616 5.2399

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3138 -128.9291 -143.3242 7.5504 0.3401 11.7395

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