GENERAL INFO

Title: 000145159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 F 1 N 1 O 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: -1169.92085012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3126 2.6421 -2.4025 4.2545

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1475 -114.3936 -115.3133 -0.6354 7.8910 6.5580

JOB |

Energies

Energy Value Units
SCF Done: -1169.92081029 Eh
Zero-point correction 0.276193 Eh
Thermal correction to Energy 0.294685 Eh
Thermal correction to Enthalpy 0.295630 Eh
Thermal correction to Gibbs Free Energy 0.228398 Eh
Sum of electronic and zero-point Energies -1169.644617 Eh
Sum of electronic and thermal Energies -1169.626125 Eh
Sum of electronic and thermal Enthalpies -1169.625181 Eh
Sum of electronic and thermal Free Energies -1169.692412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2215 -3.5871 0.5444 4.2543

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5170 -121.9606 -109.6375 -5.4599 0.5249 -0.8056

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