GENERAL INFO

Title: 000190507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116373
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: -1183.15930717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1944 -5.8914 -0.1384 6.7031

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6844 -101.7727 -105.0996 14.6147 -0.2869 -0.2336

JOB |

Energies

Energy Value Units
SCF Done: -1183.15931768 Eh
Zero-point correction 0.219978 Eh
Thermal correction to Energy 0.237734 Eh
Thermal correction to Enthalpy 0.238678 Eh
Thermal correction to Gibbs Free Energy 0.170254 Eh
Sum of electronic and zero-point Energies -1182.939340 Eh
Sum of electronic and thermal Energies -1182.921584 Eh
Sum of electronic and thermal Enthalpies -1182.920640 Eh
Sum of electronic and thermal Free Energies -1182.989064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6248 5.6382 0.0064 6.7029

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8818 -97.5176 -105.1052 14.1140 0.0082 0.0397

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