GENERAL INFO

Title: 000170356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 F 1 N 5 O 8 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: -2070.28675226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0964 -4.6511 -3.4011 5.7627

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.5858 -176.3818 -198.4886 -9.4247 3.6019 -10.1395

JOB |

Energies

Energy Value Units
SCF Done: -2070.28670036 Eh
Zero-point correction 0.400685 Eh
Thermal correction to Energy 0.436055 Eh
Thermal correction to Enthalpy 0.436999 Eh
Thermal correction to Gibbs Free Energy 0.329167 Eh
Sum of electronic and zero-point Energies -2069.886015 Eh
Sum of electronic and thermal Energies -2069.850645 Eh
Sum of electronic and thermal Enthalpies -2069.849701 Eh
Sum of electronic and thermal Free Energies -2069.957534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7317 5.1942 2.3883 5.7636

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.8014 -179.0757 -193.1339 2.9126 -2.3925 -14.2678

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