GENERAL INFO

Title: 000207907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 F 1 N 2 O 4 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: -1563.45091737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8474 -0.2160 2.7682 7.3890

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0944 -152.7459 -158.9842 -9.2531 22.7611 2.1769

JOB |

Energies

Energy Value Units
SCF Done: -1563.45090526 Eh
Zero-point correction 0.289306 Eh
Thermal correction to Energy 0.312857 Eh
Thermal correction to Enthalpy 0.313801 Eh
Thermal correction to Gibbs Free Energy 0.234277 Eh
Sum of electronic and zero-point Energies -1563.161600 Eh
Sum of electronic and thermal Energies -1563.138048 Eh
Sum of electronic and thermal Enthalpies -1563.137104 Eh
Sum of electronic and thermal Free Energies -1563.216628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8256 -0.2654 2.8186 7.3894

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9411 -151.8294 -158.7641 -12.6950 19.2847 1.8102

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