GENERAL INFO

Title: 000059856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 F 3 N 2 O 1 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: -1613.76498604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5505 4.2888 -2.0442 4.7829

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4579 -163.4812 -156.7195 -29.3785 -0.0585 3.4408

JOB |

Energies

Energy Value Units
SCF Done: -1613.76499814 Eh
Zero-point correction 0.299481 Eh
Thermal correction to Energy 0.321914 Eh
Thermal correction to Enthalpy 0.322858 Eh
Thermal correction to Gibbs Free Energy 0.244617 Eh
Sum of electronic and zero-point Energies -1613.465517 Eh
Sum of electronic and thermal Energies -1613.443084 Eh
Sum of electronic and thermal Enthalpies -1613.442140 Eh
Sum of electronic and thermal Free Energies -1613.520381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2058 -4.3626 -1.9507 4.7833

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4672 -172.1205 -156.8855 -27.2243 1.2737 -4.3273

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