GENERAL INFO

Title: 000053701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 F 1 N 1 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: -1284.03489255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7048 -3.1010 0.5439 4.1506

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9940 -124.5031 -134.3850 0.6941 -6.6594 -4.2217

JOB |

Energies

Energy Value Units
SCF Done: -1284.03487953 Eh
Zero-point correction 0.285657 Eh
Thermal correction to Energy 0.305142 Eh
Thermal correction to Enthalpy 0.306087 Eh
Thermal correction to Gibbs Free Energy 0.235193 Eh
Sum of electronic and zero-point Energies -1283.749223 Eh
Sum of electronic and thermal Energies -1283.729737 Eh
Sum of electronic and thermal Enthalpies -1283.728793 Eh
Sum of electronic and thermal Free Energies -1283.799687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8537 2.9930 0.3564 4.1508

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1736 -121.3298 -135.7798 -2.3244 6.2941 -1.0217

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