GENERAL INFO

Title: 000250033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158084
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: -1070.30652294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6896 2.1127 -2.1289 3.0775

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5275 -100.5192 -103.5530 -2.1127 -9.6129 1.0102

JOB |

Energies

Energy Value Units
SCF Done: -1070.30651519 Eh
Zero-point correction 0.200462 Eh
Thermal correction to Energy 0.214552 Eh
Thermal correction to Enthalpy 0.215496 Eh
Thermal correction to Gibbs Free Energy 0.157637 Eh
Sum of electronic and zero-point Energies -1070.106053 Eh
Sum of electronic and thermal Energies -1070.091963 Eh
Sum of electronic and thermal Enthalpies -1070.091019 Eh
Sum of electronic and thermal Free Energies -1070.148878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7001 -2.3967 1.7995 3.0777

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7111 -100.8503 -103.3140 1.0536 9.8874 1.6414

Report data Creative Commons License
This HTML file Creative Commons License