GENERAL INFO

Title: 000145719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 F 1 N 2 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: -1265.38117292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5630 -1.0280 -0.1344 2.7648

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6724 -124.0322 -129.3395 -3.5617 -7.5908 2.7286

JOB |

Energies

Energy Value Units
SCF Done: -1265.38102866 Eh
Zero-point correction 0.321122 Eh
Thermal correction to Energy 0.340864 Eh
Thermal correction to Enthalpy 0.341809 Eh
Thermal correction to Gibbs Free Energy 0.270853 Eh
Sum of electronic and zero-point Energies -1265.059907 Eh
Sum of electronic and thermal Energies -1265.040164 Eh
Sum of electronic and thermal Enthalpies -1265.039220 Eh
Sum of electronic and thermal Free Energies -1265.110175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7238 -0.4340 -0.2098 2.7661

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5555 -125.9766 -128.8435 -5.2168 -8.0555 1.0701

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