GENERAL INFO

Title: 000157556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 7 Cl 1 F 6 N 4 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: -2512.63339732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7832 -0.2910 -1.4025 1.6325

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.2931 -200.4192 -183.3693 11.8572 -6.1214 -4.9227

JOB |

Energies

Energy Value Units
SCF Done: -2512.63336098 Eh
Zero-point correction 0.208864 Eh
Thermal correction to Energy 0.236011 Eh
Thermal correction to Enthalpy 0.236955 Eh
Thermal correction to Gibbs Free Energy 0.148945 Eh
Sum of electronic and zero-point Energies -2512.424497 Eh
Sum of electronic and thermal Energies -2512.397350 Eh
Sum of electronic and thermal Enthalpies -2512.396406 Eh
Sum of electronic and thermal Free Energies -2512.484416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7197 -0.2829 -1.4380 1.6328

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.1375 -191.4946 -190.0914 12.9655 0.4963 8.9216

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