GENERAL INFO

Title: 000176390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 F 9 N 1 O 5 S 2
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: -2547.20030734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6771 -1.0636 -3.8024 6.1208

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9949 -166.2268 -185.9402 13.6326 6.3247 -4.1503

JOB |

Energies

Energy Value Units
SCF Done: -2547.20038556 Eh
Zero-point correction 0.194644 Eh
Thermal correction to Energy 0.224431 Eh
Thermal correction to Enthalpy 0.225375 Eh
Thermal correction to Gibbs Free Energy 0.130711 Eh
Sum of electronic and zero-point Energies -2547.005741 Eh
Sum of electronic and thermal Energies -2546.975955 Eh
Sum of electronic and thermal Enthalpies -2546.975011 Eh
Sum of electronic and thermal Free Energies -2547.069674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3048 3.0057 3.1466 6.1210

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5530 -166.9040 -180.3801 -14.7382 -2.6821 -9.2636

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