GENERAL INFO

Title: 000242880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8FNS
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: -1051.93672742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4692 -0.1141 0.0077 2.4719

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2291 -88.7637 -104.3222 -4.6041 0.2363 -0.7113

JOB |

Energies

Energy Value Units
SCF Done: -1051.93672894 Eh
Zero-point correction 0.171164 Eh
Thermal correction to Energy 0.183520 Eh
Thermal correction to Enthalpy 0.184464 Eh
Thermal correction to Gibbs Free Energy 0.131387 Eh
Sum of electronic and zero-point Energies -1051.765565 Eh
Sum of electronic and thermal Energies -1051.753209 Eh
Sum of electronic and thermal Enthalpies -1051.752265 Eh
Sum of electronic and thermal Free Energies -1051.805342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4696 0.1058 0.0011 2.4719

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8645 -88.6685 -104.3547 4.2288 -0.0018 -0.0093

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