GENERAL INFO

Title: 000180834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 F 7 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: -2120.35199807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1534 -5.4754 -0.3294 10.6711

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9386 -186.7012 -186.3220 31.0616 22.8646 -0.5102

JOB |

Energies

Energy Value Units
SCF Done: -2120.35198256 Eh
Zero-point correction 0.234411 Eh
Thermal correction to Energy 0.263166 Eh
Thermal correction to Enthalpy 0.264110 Eh
Thermal correction to Gibbs Free Energy 0.169366 Eh
Sum of electronic and zero-point Energies -2120.117572 Eh
Sum of electronic and thermal Energies -2120.088816 Eh
Sum of electronic and thermal Enthalpies -2120.087872 Eh
Sum of electronic and thermal Free Energies -2120.182617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2146 3.7170 3.8929 10.6715

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4229 -185.1367 -186.9428 38.2749 13.0043 -1.6132

Report data Creative Commons License
This HTML file Creative Commons License