GENERAL INFO

Title: 000003883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1628.78355550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8103 0.7550 -0.8384 1.3891

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7288 -172.1061 -154.1574 -23.7781 5.7297 0.7435

JOB |

Energies

Energy Value Units
SCF Done: -1628.78350805 Eh
Zero-point correction 0.277045 Eh
Thermal correction to Energy 0.300218 Eh
Thermal correction to Enthalpy 0.301162 Eh
Thermal correction to Gibbs Free Energy 0.220021 Eh
Sum of electronic and zero-point Energies -1628.506463 Eh
Sum of electronic and thermal Energies -1628.483290 Eh
Sum of electronic and thermal Enthalpies -1628.482346 Eh
Sum of electronic and thermal Free Energies -1628.563487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9257 -0.6324 0.8201 1.3890

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2214 -166.3631 -153.4480 28.4058 -8.0322 -0.7812

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