GENERAL INFO

Title: 000195546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 F 2 N 3 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: -1754.93185322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3889 -3.4322 2.8692 5.0713

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3885 -167.8418 -162.8788 25.2588 -0.7454 -1.9989

JOB |

Energies

Energy Value Units
SCF Done: -1754.93185471 Eh
Zero-point correction 0.295419 Eh
Thermal correction to Energy 0.321728 Eh
Thermal correction to Enthalpy 0.322673 Eh
Thermal correction to Gibbs Free Energy 0.235450 Eh
Sum of electronic and zero-point Energies -1754.636436 Eh
Sum of electronic and thermal Energies -1754.610126 Eh
Sum of electronic and thermal Enthalpies -1754.609182 Eh
Sum of electronic and thermal Free Energies -1754.696405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4088 4.2858 -1.2421 5.0708

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4493 -161.2544 -168.6346 14.7993 -20.1560 2.0123

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