GENERAL INFO

Title: 000124238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 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: -1302.26560584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1944 -0.3179 0.0494 2.2179

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7439 -126.0842 -128.1030 -11.2098 -7.7284 9.9793

JOB |

Energies

Energy Value Units
SCF Done: -1302.26560977 Eh
Zero-point correction 0.303806 Eh
Thermal correction to Energy 0.324475 Eh
Thermal correction to Enthalpy 0.325420 Eh
Thermal correction to Gibbs Free Energy 0.252367 Eh
Sum of electronic and zero-point Energies -1301.961804 Eh
Sum of electronic and thermal Energies -1301.941134 Eh
Sum of electronic and thermal Enthalpies -1301.940190 Eh
Sum of electronic and thermal Free Energies -1302.013243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2046 0.1301 -0.1981 2.2173

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1827 -118.7512 -136.8058 13.2662 0.8374 2.8758

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