GENERAL INFO

Title: 000267412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15FN2O3S
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: -1145.83102030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8848 -0.2265 2.1836 6.2809

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7990 -106.3136 -92.9367 0.3683 10.6519 -5.5253

JOB |

Energies

Energy Value Units
SCF Done: -1145.83102127 Eh
Zero-point correction 0.237310 Eh
Thermal correction to Energy 0.253959 Eh
Thermal correction to Enthalpy 0.254903 Eh
Thermal correction to Gibbs Free Energy 0.191240 Eh
Sum of electronic and zero-point Energies -1145.593711 Eh
Sum of electronic and thermal Energies -1145.577063 Eh
Sum of electronic and thermal Enthalpies -1145.576118 Eh
Sum of electronic and thermal Free Energies -1145.639782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9073 -0.2637 2.1179 6.2810

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5106 -106.0460 -92.3441 0.2915 8.9075 -5.8985

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