GENERAL INFO

Title: 000190554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1338.97234937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9375 0.0952 0.4777 7.9524

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1768 -108.2963 -128.5983 0.5973 0.1119 -4.1079

JOB |

Energies

Energy Value Units
SCF Done: -1338.97230912 Eh
Zero-point correction 0.311316 Eh
Thermal correction to Energy 0.331659 Eh
Thermal correction to Enthalpy 0.332603 Eh
Thermal correction to Gibbs Free Energy 0.259230 Eh
Sum of electronic and zero-point Energies -1338.660993 Eh
Sum of electronic and thermal Energies -1338.640650 Eh
Sum of electronic and thermal Enthalpies -1338.639706 Eh
Sum of electronic and thermal Free Energies -1338.713079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8798 1.0252 0.3156 7.9525

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5044 -108.2382 -129.1947 -4.1220 -0.6200 2.2412

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