GENERAL INFO

Title: 000147839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 F 1 N 5 O 3 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: -1423.57144694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3222 -0.0685 0.2937 2.3417

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2043 -129.8675 -125.8075 17.1614 -6.2844 -1.3267

JOB |

Energies

Energy Value Units
SCF Done: -1423.57139879 Eh
Zero-point correction 0.259375 Eh
Thermal correction to Energy 0.278687 Eh
Thermal correction to Enthalpy 0.279631 Eh
Thermal correction to Gibbs Free Energy 0.210284 Eh
Sum of electronic and zero-point Energies -1423.312024 Eh
Sum of electronic and thermal Energies -1423.292712 Eh
Sum of electronic and thermal Enthalpies -1423.291768 Eh
Sum of electronic and thermal Free Energies -1423.361115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3230 -0.0820 -0.2816 2.3414

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2988 -131.6195 -125.2493 -14.1336 -11.6449 -0.6580

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