GENERAL INFO

Title: 000277076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13FN2O7S
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: -1521.29912699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3409 0.5926 0.9796 5.4622

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6058 -151.5644 -126.7243 -7.3224 20.2013 2.4299

JOB |

Energies

Energy Value Units
SCF Done: -1521.29912413 Eh
Zero-point correction 0.240596 Eh
Thermal correction to Energy 0.262113 Eh
Thermal correction to Enthalpy 0.263057 Eh
Thermal correction to Gibbs Free Energy 0.187585 Eh
Sum of electronic and zero-point Energies -1521.058528 Eh
Sum of electronic and thermal Energies -1521.037011 Eh
Sum of electronic and thermal Enthalpies -1521.036067 Eh
Sum of electronic and thermal Free Energies -1521.111539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3621 -0.7390 -0.7305 5.4619

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9161 -140.5469 -135.6475 17.5318 10.1224 11.1170

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