GENERAL INFO

Title: 000091776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 F 5 N 2 O 2 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: -1775.46249016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7787 -8.3904 -1.8533 8.6279

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1470 -164.7420 -159.8384 1.0186 -0.0041 2.8793

JOB |

Energies

Energy Value Units
SCF Done: -1775.46250207 Eh
Zero-point correction 0.309827 Eh
Thermal correction to Energy 0.335979 Eh
Thermal correction to Enthalpy 0.336923 Eh
Thermal correction to Gibbs Free Energy 0.251947 Eh
Sum of electronic and zero-point Energies -1775.152676 Eh
Sum of electronic and thermal Energies -1775.126523 Eh
Sum of electronic and thermal Enthalpies -1775.125579 Eh
Sum of electronic and thermal Free Energies -1775.210556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5510 -8.5485 -1.0318 8.6282

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2539 -164.2660 -160.6015 1.4763 -0.1048 2.6327

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