GENERAL INFO

Title: 000004288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 F 2 N 2 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: -1472.10033456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5013 4.2331 -3.2015 7.6441

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6749 -140.0760 -125.6475 3.7246 9.6175 -2.2454

JOB |

Energies

Energy Value Units
SCF Done: -1472.10030729 Eh
Zero-point correction 0.238388 Eh
Thermal correction to Energy 0.259661 Eh
Thermal correction to Enthalpy 0.260605 Eh
Thermal correction to Gibbs Free Energy 0.184050 Eh
Sum of electronic and zero-point Energies -1471.861919 Eh
Sum of electronic and thermal Energies -1471.840646 Eh
Sum of electronic and thermal Enthalpies -1471.839702 Eh
Sum of electronic and thermal Free Energies -1471.916258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1695 5.2464 2.0476 7.6447

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2837 -138.6291 -127.4148 -2.5233 9.7602 4.4865

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