GENERAL INFO

Title: 000065844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 F 1 N 3 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: -1319.44305231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8041 0.0819 0.4052 1.8509

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1845 -148.6330 -134.8638 -8.5673 3.3765 -1.6201

JOB |

Energies

Energy Value Units
SCF Done: -1319.44306476 Eh
Zero-point correction 0.316948 Eh
Thermal correction to Energy 0.335768 Eh
Thermal correction to Enthalpy 0.336712 Eh
Thermal correction to Gibbs Free Energy 0.269963 Eh
Sum of electronic and zero-point Energies -1319.126117 Eh
Sum of electronic and thermal Energies -1319.107297 Eh
Sum of electronic and thermal Enthalpies -1319.106353 Eh
Sum of electronic and thermal Free Energies -1319.173101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7996 -0.1639 0.4013 1.8510

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1475 -147.2956 -135.0827 -10.4733 -2.8160 2.6679

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