GENERAL INFO

Title: 000032259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 F 3 N 1 O 5 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: -1782.79396900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8489 -4.4247 -0.8267 6.6161

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1436 -156.2085 -149.7141 -8.1068 -13.3805 -0.5035

JOB |

Energies

Energy Value Units
SCF Done: -1782.79398603 Eh
Zero-point correction 0.280274 Eh
Thermal correction to Energy 0.307363 Eh
Thermal correction to Enthalpy 0.308307 Eh
Thermal correction to Gibbs Free Energy 0.218942 Eh
Sum of electronic and zero-point Energies -1782.513712 Eh
Sum of electronic and thermal Energies -1782.486623 Eh
Sum of electronic and thermal Enthalpies -1782.485679 Eh
Sum of electronic and thermal Free Energies -1782.575044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0893 3.8988 -1.6324 6.6156

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6868 -155.4253 -151.1510 15.4803 2.7271 4.6120

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