GENERAL INFO

Title: 000250032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11FN2S
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: -1070.30704287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7007 -1.4925 2.2396 3.8128

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4189 -98.8519 -103.6686 11.8274 10.2044 -0.2997

JOB |

Energies

Energy Value Units
SCF Done: -1070.30705021 Eh
Zero-point correction 0.200394 Eh
Thermal correction to Energy 0.215427 Eh
Thermal correction to Enthalpy 0.216371 Eh
Thermal correction to Gibbs Free Energy 0.153409 Eh
Sum of electronic and zero-point Energies -1070.106657 Eh
Sum of electronic and thermal Energies -1070.091623 Eh
Sum of electronic and thermal Enthalpies -1070.090679 Eh
Sum of electronic and thermal Free Energies -1070.153641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6942 0.8718 2.5537 3.8131

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8907 -99.0374 -103.4804 14.0555 -6.8014 1.3365

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