GENERAL INFO

Title: 000002455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 F 6 N 5 O 1 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: -1921.29292497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0936 -0.8195 -0.0003 2.2482

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5612 -176.9778 -163.6913 5.5192 1.7039 1.9297

JOB |

Energies

Energy Value Units
SCF Done: -1921.29295011 Eh
Zero-point correction 0.229880 Eh
Thermal correction to Energy 0.255337 Eh
Thermal correction to Enthalpy 0.256281 Eh
Thermal correction to Gibbs Free Energy 0.169846 Eh
Sum of electronic and zero-point Energies -1921.063070 Eh
Sum of electronic and thermal Energies -1921.037613 Eh
Sum of electronic and thermal Enthalpies -1921.036669 Eh
Sum of electronic and thermal Free Energies -1921.123104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0564 0.7131 -0.5627 2.2481

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.4198 -173.8333 -167.2172 3.7255 -5.2648 6.2646

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