GENERAL INFO

Title: 000282833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13FN2O5S2
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: -1654.67741629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0519 -2.5271 4.0442 4.7691

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9875 -129.8153 -127.8425 0.1873 6.2759 -7.5688

JOB |

Energies

Energy Value Units
SCF Done: -1654.67742384 Eh
Zero-point correction 0.215109 Eh
Thermal correction to Energy 0.234402 Eh
Thermal correction to Enthalpy 0.235346 Eh
Thermal correction to Gibbs Free Energy 0.165795 Eh
Sum of electronic and zero-point Energies -1654.462315 Eh
Sum of electronic and thermal Energies -1654.443022 Eh
Sum of electronic and thermal Enthalpies -1654.442078 Eh
Sum of electronic and thermal Free Energies -1654.511628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2505 -0.7490 4.7033 4.7691

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4910 -135.0444 -122.6584 2.1059 4.2918 -4.8434

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