GENERAL INFO

Title: 000206284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17F3N4S
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: -1573.12076604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6470 -1.6543 -0.0259 7.8239

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2998 -138.2207 -161.1590 -29.4421 0.5612 -1.4957

JOB |

Energies

Energy Value Units
SCF Done: -1573.12075336 Eh
Zero-point correction 0.317083 Eh
Thermal correction to Energy 0.340312 Eh
Thermal correction to Enthalpy 0.341256 Eh
Thermal correction to Gibbs Free Energy 0.262623 Eh
Sum of electronic and zero-point Energies -1572.803671 Eh
Sum of electronic and thermal Energies -1572.780442 Eh
Sum of electronic and thermal Enthalpies -1572.779497 Eh
Sum of electronic and thermal Free Energies -1572.858130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6330 -1.7156 0.1024 7.8241

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9210 -138.0930 -160.8436 -29.4274 2.3387 -3.0672

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