GENERAL INFO

Title: 000207610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 F 1 N 2 O 4 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: -1411.23441826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9302 -0.7905 3.0215 5.8362

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4470 -142.2117 -129.9749 12.1954 -17.5685 4.8426

JOB |

Energies

Energy Value Units
SCF Done: -1411.23445678 Eh
Zero-point correction 0.265067 Eh
Thermal correction to Energy 0.286924 Eh
Thermal correction to Enthalpy 0.287868 Eh
Thermal correction to Gibbs Free Energy 0.213218 Eh
Sum of electronic and zero-point Energies -1410.969389 Eh
Sum of electronic and thermal Energies -1410.947533 Eh
Sum of electronic and thermal Enthalpies -1410.946589 Eh
Sum of electronic and thermal Free Energies -1411.021239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8592 -0.4221 3.2043 5.8359

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1734 -140.8700 -132.0271 9.6187 -17.7777 6.3759

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