GENERAL INFO

Title: 000190555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 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: -1299.71738674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3435 6.6781 0.1479 6.6886

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2205 -132.2754 -122.5190 -4.3664 2.6124 0.2544

JOB |

Energies

Energy Value Units
SCF Done: -1299.71730465 Eh
Zero-point correction 0.283915 Eh
Thermal correction to Energy 0.303825 Eh
Thermal correction to Enthalpy 0.304769 Eh
Thermal correction to Gibbs Free Energy 0.230875 Eh
Sum of electronic and zero-point Energies -1299.433390 Eh
Sum of electronic and thermal Energies -1299.413480 Eh
Sum of electronic and thermal Enthalpies -1299.412536 Eh
Sum of electronic and thermal Free Energies -1299.486429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0838 -6.6783 -0.3617 6.6886

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8672 -129.5123 -122.5528 2.7845 -2.1472 0.2982

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