GENERAL INFO

Title: 000179310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 8 Cl 1 F 9 N 2 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: -2515.92592404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6488 -1.1584 -0.4892 2.0735

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.8263 -183.2944 -189.2969 0.6670 -13.4602 6.4837

JOB |

Energies

Energy Value Units
SCF Done: -2515.92590702 Eh
Zero-point correction 0.214066 Eh
Thermal correction to Energy 0.242082 Eh
Thermal correction to Enthalpy 0.243026 Eh
Thermal correction to Gibbs Free Energy 0.147187 Eh
Sum of electronic and zero-point Energies -2515.711842 Eh
Sum of electronic and thermal Energies -2515.683825 Eh
Sum of electronic and thermal Enthalpies -2515.682881 Eh
Sum of electronic and thermal Free Energies -2515.778720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6629 -0.1269 1.2327 2.0739

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.1035 -192.3282 -178.9423 -10.6143 -7.2672 0.2525

Report data Creative Commons License
This HTML file Creative Commons License