GENERAL INFO

Title: 000132002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 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: -1720.42194382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0570 4.6197 1.0291 4.7333

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9071 -179.5924 -175.5991 17.2967 39.8256 7.0774

JOB |

Energies

Energy Value Units
SCF Done: -1720.42194413 Eh
Zero-point correction 0.401153 Eh
Thermal correction to Energy 0.429737 Eh
Thermal correction to Enthalpy 0.430681 Eh
Thermal correction to Gibbs Free Energy 0.336823 Eh
Sum of electronic and zero-point Energies -1720.020791 Eh
Sum of electronic and thermal Energies -1719.992208 Eh
Sum of electronic and thermal Enthalpies -1719.991263 Eh
Sum of electronic and thermal Free Energies -1720.085122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1662 -4.6943 -0.5845 4.7334

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2947 -178.9165 -177.7884 -19.4136 -37.9923 6.2399

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