GENERAL INFO

Title: 000190513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116367
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: -1300.91539833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3004 -6.2967 -1.7581 6.6656

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8990 -130.8984 -124.3590 10.7101 -0.8233 -2.2345

JOB |

Energies

Energy Value Units
SCF Done: -1300.91537714 Eh
Zero-point correction 0.303198 Eh
Thermal correction to Energy 0.325119 Eh
Thermal correction to Enthalpy 0.326064 Eh
Thermal correction to Gibbs Free Energy 0.248050 Eh
Sum of electronic and zero-point Energies -1300.612179 Eh
Sum of electronic and thermal Energies -1300.590258 Eh
Sum of electronic and thermal Enthalpies -1300.589314 Eh
Sum of electronic and thermal Free Energies -1300.667327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8166 -6.5479 0.9375 6.6649

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4837 -130.5003 -123.7924 -8.0713 -2.1368 0.4545

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