GENERAL INFO

Title: 000294290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7F6NOS
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: -1549.15486243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9410 2.7909 0.6456 4.1056

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8671 -117.0548 -123.3398 -5.1078 -4.0298 -4.4954

JOB |

Energies

Energy Value Units
SCF Done: -1549.15482024 Eh
Zero-point correction 0.165223 Eh
Thermal correction to Energy 0.183436 Eh
Thermal correction to Enthalpy 0.184380 Eh
Thermal correction to Gibbs Free Energy 0.117046 Eh
Sum of electronic and zero-point Energies -1548.989597 Eh
Sum of electronic and thermal Energies -1548.971384 Eh
Sum of electronic and thermal Enthalpies -1548.970440 Eh
Sum of electronic and thermal Free Energies -1549.037774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9067 -2.7393 -0.9501 4.1055

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7288 -116.8021 -124.0831 4.3856 4.0804 -3.6171

Report data Creative Commons License
This HTML file Creative Commons License