GENERAL INFO

Title: 000110560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 F 11 N 1 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: -2276.13964375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6480 3.0197 -3.9322 6.1553

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9635 -172.2602 -174.9039 -15.8271 8.9083 2.3869

JOB |

Energies

Energy Value Units
SCF Done: -2276.13959220 Eh
Zero-point correction 0.240000 Eh
Thermal correction to Energy 0.271105 Eh
Thermal correction to Enthalpy 0.272049 Eh
Thermal correction to Gibbs Free Energy 0.174202 Eh
Sum of electronic and zero-point Energies -2275.899593 Eh
Sum of electronic and thermal Energies -2275.868487 Eh
Sum of electronic and thermal Enthalpies -2275.867543 Eh
Sum of electronic and thermal Free Energies -2275.965390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7576 -2.7161 -4.0484 6.1551

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0771 -174.7419 -174.1132 -13.4719 -9.8202 -2.7174

Report data Creative Commons License
This HTML file Creative Commons License