GENERAL INFO

Title: 000002662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 F 3 N 3 O 2 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: -1666.74037390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2157 4.7253 2.2235 5.3620

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.8145 -139.0862 -157.8803 -17.2131 14.1008 -1.6608

JOB |

Energies

Energy Value Units
SCF Done: -1666.74035573 Eh
Zero-point correction 0.280029 Eh
Thermal correction to Energy 0.304075 Eh
Thermal correction to Enthalpy 0.305020 Eh
Thermal correction to Gibbs Free Energy 0.222154 Eh
Sum of electronic and zero-point Energies -1666.460327 Eh
Sum of electronic and thermal Energies -1666.436280 Eh
Sum of electronic and thermal Enthalpies -1666.435336 Eh
Sum of electronic and thermal Free Energies -1666.518202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1306 4.8787 2.2220 5.3625

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8248 -147.0701 -157.0092 -27.3364 12.6515 0.3511

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