GENERAL INFO

Title: 000206273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N2O5S
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: -1427.82425183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6985 -0.7676 -4.4880 4.8596

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3242 -148.9033 -146.2151 3.9183 -5.7097 -1.1677

JOB |

Energies

Energy Value Units
SCF Done: -1427.82413931 Eh
Zero-point correction 0.331970 Eh
Thermal correction to Energy 0.354556 Eh
Thermal correction to Enthalpy 0.355500 Eh
Thermal correction to Gibbs Free Energy 0.276648 Eh
Sum of electronic and zero-point Energies -1427.492169 Eh
Sum of electronic and thermal Energies -1427.469583 Eh
Sum of electronic and thermal Enthalpies -1427.468639 Eh
Sum of electronic and thermal Free Energies -1427.547491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6816 4.5549 -0.1845 4.8589

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5359 -143.1653 -149.2070 -4.1116 1.0220 1.4954

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