GENERAL INFO

Title: 000248695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11FN2S
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: -1184.47509696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9333 -1.3371 -0.7033 4.2134

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5126 -128.3928 -118.6295 8.1555 4.4751 -9.8620

JOB |

Energies

Energy Value Units
SCF Done: -1184.47509458 Eh
Zero-point correction 0.219745 Eh
Thermal correction to Energy 0.235534 Eh
Thermal correction to Enthalpy 0.236478 Eh
Thermal correction to Gibbs Free Energy 0.173577 Eh
Sum of electronic and zero-point Energies -1184.255350 Eh
Sum of electronic and thermal Energies -1184.239561 Eh
Sum of electronic and thermal Enthalpies -1184.238616 Eh
Sum of electronic and thermal Free Energies -1184.301518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7910 1.8386 -0.0036 4.2133

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1850 -136.1399 -112.6149 6.7185 0.3322 1.3939

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