GENERAL INFO

Title: 000190530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 F 2 N 5 O 1 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: -1376.03639565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1479 -4.6123 -0.3160 5.0977

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3416 -133.6621 -129.6300 29.2315 1.4131 -0.9766

JOB |

Energies

Energy Value Units
SCF Done: -1376.03635271 Eh
Zero-point correction 0.307023 Eh
Thermal correction to Energy 0.330200 Eh
Thermal correction to Enthalpy 0.331145 Eh
Thermal correction to Gibbs Free Energy 0.248784 Eh
Sum of electronic and zero-point Energies -1375.729330 Eh
Sum of electronic and thermal Energies -1375.706152 Eh
Sum of electronic and thermal Enthalpies -1375.705208 Eh
Sum of electronic and thermal Free Energies -1375.787568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2958 -4.5516 0.0253 5.0979

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8639 -130.0422 -129.5293 -29.2820 -0.2328 0.4997

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