GENERAL INFO

Title: 000026642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -1540.84913968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6285 -4.2384 0.7136 7.0819

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3581 -158.6398 -152.4831 2.4085 -8.9429 -4.9085

JOB |

Energies

Energy Value Units
SCF Done: -1540.84910865 Eh
Zero-point correction 0.336704 Eh
Thermal correction to Energy 0.362891 Eh
Thermal correction to Enthalpy 0.363835 Eh
Thermal correction to Gibbs Free Energy 0.275846 Eh
Sum of electronic and zero-point Energies -1540.512405 Eh
Sum of electronic and thermal Energies -1540.486218 Eh
Sum of electronic and thermal Enthalpies -1540.485273 Eh
Sum of electronic and thermal Free Energies -1540.573263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6616 4.2479 0.2426 7.0822

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1116 -157.0592 -152.9703 3.4726 8.3626 5.6965

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