GENERAL INFO

Title: 000190527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 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: -1340.17020363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1478 6.2159 -0.2922 6.3278

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2872 -139.0200 -130.2999 4.6113 2.7498 2.2830

JOB |

Energies

Energy Value Units
SCF Done: -1340.17015354 Eh
Zero-point correction 0.330473 Eh
Thermal correction to Energy 0.353632 Eh
Thermal correction to Enthalpy 0.354576 Eh
Thermal correction to Gibbs Free Energy 0.275185 Eh
Sum of electronic and zero-point Energies -1339.839680 Eh
Sum of electronic and thermal Energies -1339.816522 Eh
Sum of electronic and thermal Enthalpies -1339.815577 Eh
Sum of electronic and thermal Free Energies -1339.894969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2461 -6.1932 -0.3633 6.3277

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2267 -136.6787 -130.0014 -4.2312 -2.9512 1.2985

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