GENERAL INFO

Title: 000190504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 F 2 N 5 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: -1261.66129701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1929 6.4188 -0.4322 6.4362

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6530 -123.9426 -117.4199 -5.2593 3.5467 1.5454

JOB |

Energies

Energy Value Units
SCF Done: -1261.66130816 Eh
Zero-point correction 0.274833 Eh
Thermal correction to Energy 0.294654 Eh
Thermal correction to Enthalpy 0.295599 Eh
Thermal correction to Gibbs Free Energy 0.223816 Eh
Sum of electronic and zero-point Energies -1261.386476 Eh
Sum of electronic and thermal Energies -1261.366654 Eh
Sum of electronic and thermal Enthalpies -1261.365710 Eh
Sum of electronic and thermal Free Energies -1261.437492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7841 -6.3837 -0.2423 6.4362

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8523 -119.9530 -117.2366 7.9719 -2.7991 0.5902

Report data Creative Commons License
This HTML file Creative Commons License