GENERAL INFO

Title: 000246027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21NO6S
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: -1448.68698460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0403 2.2419 4.9193 5.7783

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5371 -136.4325 -139.4131 -28.0439 -16.8531 -10.9594

JOB |

Energies

Energy Value Units
SCF Done: -1448.68700686 Eh
Zero-point correction 0.337180 Eh
Thermal correction to Energy 0.362881 Eh
Thermal correction to Enthalpy 0.363825 Eh
Thermal correction to Gibbs Free Energy 0.276962 Eh
Sum of electronic and zero-point Energies -1448.349827 Eh
Sum of electronic and thermal Energies -1448.324126 Eh
Sum of electronic and thermal Enthalpies -1448.323182 Eh
Sum of electronic and thermal Free Energies -1448.410044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5757 1.7453 -4.8692 5.7784

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7776 -127.4376 -141.5598 10.3677 29.6610 -1.0309

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