GENERAL INFO

Title: 000293438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12FNS
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: -1054.31948848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0591 1.6877 1.6138 2.5641

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0821 -92.2832 -108.1957 -9.6687 6.2227 -0.8468

JOB |

Energies

Energy Value Units
SCF Done: -1054.31948770 Eh
Zero-point correction 0.214754 Eh
Thermal correction to Energy 0.229725 Eh
Thermal correction to Enthalpy 0.230669 Eh
Thermal correction to Gibbs Free Energy 0.168774 Eh
Sum of electronic and zero-point Energies -1054.104734 Eh
Sum of electronic and thermal Energies -1054.089763 Eh
Sum of electronic and thermal Enthalpies -1054.088819 Eh
Sum of electronic and thermal Free Energies -1054.150714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0432 -1.6835 -1.6285 2.5641

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2926 -92.1168 -107.9709 9.8744 -6.0679 -0.6452

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