GENERAL INFO

Title: 000179834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 F 1 N 3 O 6 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: -1581.31603174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6556 1.6713 1.7150 2.9113

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4631 -149.0633 -134.0514 12.9420 -7.3877 -3.8181

JOB |

Energies

Energy Value Units
SCF Done: -1581.31604236 Eh
Zero-point correction 0.331569 Eh
Thermal correction to Energy 0.357857 Eh
Thermal correction to Enthalpy 0.358801 Eh
Thermal correction to Gibbs Free Energy 0.271985 Eh
Sum of electronic and zero-point Energies -1580.984473 Eh
Sum of electronic and thermal Energies -1580.958185 Eh
Sum of electronic and thermal Enthalpies -1580.957241 Eh
Sum of electronic and thermal Free Energies -1581.044057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7619 2.1715 -0.8117 2.9118

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6511 -150.5119 -135.7258 -9.8937 -9.2187 -3.3335

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