GENERAL INFO

Title: 000002315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 F 3 N 3 O 4 S 2
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: -2138.72843932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2333 5.4781 1.1568 9.1470

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0202 -198.5868 -166.1226 -0.9498 -27.3934 -11.0967

JOB |

Energies

Energy Value Units
SCF Done: -2138.72839691 Eh
Zero-point correction 0.278305 Eh
Thermal correction to Energy 0.304743 Eh
Thermal correction to Enthalpy 0.305687 Eh
Thermal correction to Gibbs Free Energy 0.219520 Eh
Sum of electronic and zero-point Energies -2138.450092 Eh
Sum of electronic and thermal Energies -2138.423654 Eh
Sum of electronic and thermal Enthalpies -2138.422710 Eh
Sum of electronic and thermal Free Energies -2138.508877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0589 -5.7555 -0.8469 9.1472

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9101 -197.0847 -167.6938 4.1634 28.5400 -9.3735

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