GENERAL INFO

Title: 000279396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17NO6S2
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: -1844.49248852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1605 1.3385 -1.6463 3.8067

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8024 -155.8041 -136.4414 8.5608 0.1079 -6.3546

JOB |

Energies

Energy Value Units
SCF Done: -1844.49232916 Eh
Zero-point correction 0.298129 Eh
Thermal correction to Energy 0.322905 Eh
Thermal correction to Enthalpy 0.323849 Eh
Thermal correction to Gibbs Free Energy 0.237204 Eh
Sum of electronic and zero-point Energies -1844.194201 Eh
Sum of electronic and thermal Energies -1844.169425 Eh
Sum of electronic and thermal Enthalpies -1844.168480 Eh
Sum of electronic and thermal Free Energies -1844.255125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2749 -0.5515 1.8660 3.8093

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2173 -155.7814 -136.2501 -6.2835 7.3724 5.6673

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