GENERAL INFO

Title: 000242879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145698
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: -1051.93797102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1417 0.6521 0.0187 2.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9508 -88.1609 -104.3538 -0.7845 -0.0387 0.6397

JOB |

Energies

Energy Value Units
SCF Done: -1051.93797011 Eh
Zero-point correction 0.171272 Eh
Thermal correction to Energy 0.183587 Eh
Thermal correction to Enthalpy 0.184531 Eh
Thermal correction to Gibbs Free Energy 0.131485 Eh
Sum of electronic and zero-point Energies -1051.766698 Eh
Sum of electronic and thermal Energies -1051.754383 Eh
Sum of electronic and thermal Enthalpies -1051.753439 Eh
Sum of electronic and thermal Free Energies -1051.806485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1550 -0.6068 0.0004 2.2388

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9838 -88.2759 -104.3792 -0.9656 -0.0053 -0.0116

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