GENERAL INFO

Title: 000178215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 F 1 N 1 O 6 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: -1813.05928840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7155 -7.0021 -0.2850 7.5156

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9460 -182.8056 -191.7620 -11.7102 -8.2763 -9.1591

JOB |

Energies

Energy Value Units
SCF Done: -1813.05926741 Eh
Zero-point correction 0.348494 Eh
Thermal correction to Energy 0.376781 Eh
Thermal correction to Enthalpy 0.377725 Eh
Thermal correction to Gibbs Free Energy 0.286560 Eh
Sum of electronic and zero-point Energies -1812.710773 Eh
Sum of electronic and thermal Energies -1812.682487 Eh
Sum of electronic and thermal Enthalpies -1812.681543 Eh
Sum of electronic and thermal Free Energies -1812.772708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8569 6.9205 -0.6567 7.5157

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1542 -182.5170 -189.0547 13.3949 7.4153 -10.3797

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