GENERAL INFO

Title: 000190522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116358
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: -1300.91556626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4578 6.1576 0.4413 6.6447

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8436 -127.5847 -124.3638 -15.6265 -0.2035 -0.8356

JOB |

Energies

Energy Value Units
SCF Done: -1300.91550192 Eh
Zero-point correction 0.303102 Eh
Thermal correction to Energy 0.324153 Eh
Thermal correction to Enthalpy 0.325097 Eh
Thermal correction to Gibbs Free Energy 0.249703 Eh
Sum of electronic and zero-point Energies -1300.612400 Eh
Sum of electronic and thermal Energies -1300.591349 Eh
Sum of electronic and thermal Enthalpies -1300.590405 Eh
Sum of electronic and thermal Free Energies -1300.665799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7113 -6.0662 0.0588 6.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6661 -123.9931 -124.2911 -15.5142 -0.4410 0.4052

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