GENERAL INFO

Title: 000190515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 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: -1300.91542744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2708 6.3416 -0.3790 6.4788

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3706 -132.5280 -123.8217 2.6112 2.7003 2.1375

JOB |

Energies

Energy Value Units
SCF Done: -1300.91536888 Eh
Zero-point correction 0.302851 Eh
Thermal correction to Energy 0.324770 Eh
Thermal correction to Enthalpy 0.325714 Eh
Thermal correction to Gibbs Free Energy 0.247818 Eh
Sum of electronic and zero-point Energies -1300.612518 Eh
Sum of electronic and thermal Energies -1300.590599 Eh
Sum of electronic and thermal Enthalpies -1300.589654 Eh
Sum of electronic and thermal Free Energies -1300.667551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3592 -6.3288 -0.2717 6.4788

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1879 -130.1015 -123.5895 -2.1989 -2.4589 1.2569

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