GENERAL INFO

Title: 000190500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 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: -1183.15967935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1583 6.4535 -0.4059 6.5692

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0538 -108.2653 -105.2852 4.1830 1.2615 0.6185

JOB |

Energies

Energy Value Units
SCF Done: -1183.15967676 Eh
Zero-point correction 0.219476 Eh
Thermal correction to Energy 0.237331 Eh
Thermal correction to Enthalpy 0.238275 Eh
Thermal correction to Gibbs Free Energy 0.170322 Eh
Sum of electronic and zero-point Energies -1182.940201 Eh
Sum of electronic and thermal Energies -1182.922346 Eh
Sum of electronic and thermal Enthalpies -1182.921402 Eh
Sum of electronic and thermal Free Energies -1182.989354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8161 -6.3132 0.0571 6.5694

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7916 -104.6656 -105.2908 -5.8914 -0.8119 0.3718

Report data Creative Commons License
This HTML file Creative Commons License