GENERAL INFO

Title: 000267755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13FN2O3S
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: -1220.72226099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4342 -5.6188 0.3402 5.6458

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4943 -116.6725 -108.3683 -11.3712 3.4383 5.8992

JOB |

Energies

Energy Value Units
SCF Done: -1220.72219995 Eh
Zero-point correction 0.222685 Eh
Thermal correction to Energy 0.240435 Eh
Thermal correction to Enthalpy 0.241379 Eh
Thermal correction to Gibbs Free Energy 0.173893 Eh
Sum of electronic and zero-point Energies -1220.499515 Eh
Sum of electronic and thermal Energies -1220.481765 Eh
Sum of electronic and thermal Enthalpies -1220.480821 Eh
Sum of electronic and thermal Free Energies -1220.548307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3717 -5.4682 -1.3565 5.6462

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9619 -113.1093 -110.3337 11.7644 6.6240 -6.7625

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