GENERAL INFO

Title: 000190535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 F 2 N 6 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: -1353.78173446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3045 -7.2349 0.9549 8.0110

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6256 -124.9073 -131.2261 -12.7230 7.3323 -2.2268

JOB |

Energies

Energy Value Units
SCF Done: -1353.78175974 Eh
Zero-point correction 0.272759 Eh
Thermal correction to Energy 0.294777 Eh
Thermal correction to Enthalpy 0.295721 Eh
Thermal correction to Gibbs Free Energy 0.220513 Eh
Sum of electronic and zero-point Energies -1353.509001 Eh
Sum of electronic and thermal Energies -1353.486983 Eh
Sum of electronic and thermal Enthalpies -1353.486038 Eh
Sum of electronic and thermal Free Energies -1353.561247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5913 -6.9921 -1.5461 8.0111

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9981 -121.0483 -132.0489 12.3706 6.9272 1.9621

Report data Creative Commons License
This HTML file Creative Commons License