GENERAL INFO

Title: 000156406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 F 1 N 1 O 3 S 1
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: -1166.61537059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6940 -5.0595 -5.1250 9.8322

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2578 -107.6590 -100.3902 -8.6543 -1.0904 4.3116

JOB |

Energies

Energy Value Units
SCF Done: -1166.61537553 Eh
Zero-point correction 0.229922 Eh
Thermal correction to Energy 0.247166 Eh
Thermal correction to Enthalpy 0.248110 Eh
Thermal correction to Gibbs Free Energy 0.183458 Eh
Sum of electronic and zero-point Energies -1166.385454 Eh
Sum of electronic and thermal Energies -1166.368210 Eh
Sum of electronic and thermal Enthalpies -1166.367265 Eh
Sum of electronic and thermal Free Energies -1166.431918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5218 -2.7758 6.8140 9.8321

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9171 -110.0117 -98.5216 7.6184 -3.4888 0.0471

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