GENERAL INFO

Title: 000005070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 F 3 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: -1189.21456998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9210 -0.7158 -0.1218 5.9654

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9965 -85.8030 -96.7255 10.1704 -1.9736 1.8593

JOB |

Energies

Energy Value Units
SCF Done: -1189.21451142 Eh
Zero-point correction 0.123020 Eh
Thermal correction to Energy 0.135277 Eh
Thermal correction to Enthalpy 0.136221 Eh
Thermal correction to Gibbs Free Energy 0.083953 Eh
Sum of electronic and zero-point Energies -1189.091491 Eh
Sum of electronic and thermal Energies -1189.079235 Eh
Sum of electronic and thermal Enthalpies -1189.078291 Eh
Sum of electronic and thermal Free Energies -1189.130558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9538 -0.3692 0.0089 5.9652

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4219 -86.8082 -96.9319 8.2076 -3.1054 0.8044

Report data Creative Commons License
This HTML file Creative Commons License