GENERAL INFO

Title: 000131557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 F 1 N 3 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: -1620.00026768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9485 -4.1503 -2.6773 6.3233

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2950 -164.7568 -158.2379 -9.3398 7.2074 7.7887

JOB |

Energies

Energy Value Units
SCF Done: -1620.00028309 Eh
Zero-point correction 0.332599 Eh
Thermal correction to Energy 0.356206 Eh
Thermal correction to Enthalpy 0.357150 Eh
Thermal correction to Gibbs Free Energy 0.279124 Eh
Sum of electronic and zero-point Energies -1619.667685 Eh
Sum of electronic and thermal Energies -1619.644078 Eh
Sum of electronic and thermal Enthalpies -1619.643133 Eh
Sum of electronic and thermal Free Energies -1619.721159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0522 3.6976 -3.1455 6.3235

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8377 -167.0387 -156.6967 -11.1915 -5.4389 -6.2865

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