GENERAL INFO

Title: 000167975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 F 1 N 1 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: -1129.25993605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3120 -1.9599 -0.6155 3.0928

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8408 -94.9036 -116.5686 1.8608 0.9490 -2.7753

JOB |

Energies

Energy Value Units
SCF Done: -1129.25993582 Eh
Zero-point correction 0.207053 Eh
Thermal correction to Energy 0.220764 Eh
Thermal correction to Enthalpy 0.221708 Eh
Thermal correction to Gibbs Free Energy 0.166464 Eh
Sum of electronic and zero-point Energies -1129.052883 Eh
Sum of electronic and thermal Energies -1129.039172 Eh
Sum of electronic and thermal Enthalpies -1129.038228 Eh
Sum of electronic and thermal Free Energies -1129.093472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3559 -1.9262 0.5521 3.0928

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2634 -94.3779 -116.3816 -0.7755 0.8189 3.1316

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