GENERAL INFO

Title: 000124968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 F 3 N 1 O 5 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: -1704.32808037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2876 0.4082 -1.4183 5.4897

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0289 -147.5098 -158.7092 -8.7606 -13.4449 1.8141

JOB |

Energies

Energy Value Units
SCF Done: -1704.32801654 Eh
Zero-point correction 0.228026 Eh
Thermal correction to Energy 0.250176 Eh
Thermal correction to Enthalpy 0.251120 Eh
Thermal correction to Gibbs Free Energy 0.172947 Eh
Sum of electronic and zero-point Energies -1704.099990 Eh
Sum of electronic and thermal Energies -1704.077841 Eh
Sum of electronic and thermal Enthalpies -1704.076897 Eh
Sum of electronic and thermal Free Energies -1704.155070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3076 -0.6780 1.2253 5.4892

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2492 -147.7724 -157.2414 7.7807 13.9736 3.4946

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