GENERAL INFO

Title: 000188141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -686.472226435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7138 -3.6419 0.5544 5.2310

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6825 -72.3110 -75.3706 0.1478 -7.1921 1.9688

JOB |

Energies

Energy Value Units
SCF Done: -686.472222747 Eh
Zero-point correction 0.176089 Eh
Thermal correction to Energy 0.188683 Eh
Thermal correction to Enthalpy 0.189627 Eh
Thermal correction to Gibbs Free Energy 0.136380 Eh
Sum of electronic and zero-point Energies -686.296134 Eh
Sum of electronic and thermal Energies -686.283540 Eh
Sum of electronic and thermal Enthalpies -686.282596 Eh
Sum of electronic and thermal Free Energies -686.335842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2462 2.2831 -2.0302 5.2311

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8692 -71.4126 -75.5590 -1.9065 5.4371 2.1103

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