GENERAL INFO

Title: 000187834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 F 1 N 3 O 2
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: -760.153018512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1512 3.0863 -0.0036 3.7621

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9543 -89.9520 -86.5488 8.0764 -0.0146 0.0188

JOB |

Energies

Energy Value Units
SCF Done: -760.153022992 Eh
Zero-point correction 0.141315 Eh
Thermal correction to Energy 0.152461 Eh
Thermal correction to Enthalpy 0.153405 Eh
Thermal correction to Gibbs Free Energy 0.103521 Eh
Sum of electronic and zero-point Energies -760.011708 Eh
Sum of electronic and thermal Energies -760.000562 Eh
Sum of electronic and thermal Enthalpies -759.999618 Eh
Sum of electronic and thermal Free Energies -760.049502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0903 -3.1280 -0.0003 3.7621

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3302 -89.9649 -86.5486 7.1053 0.0165 -0.0176

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