GENERAL INFO

Title: 000107653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92855
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 298.150 298.150 K
Pressure 1.00000 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: -686.472232110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7204 -3.6272 0.5628 5.2263

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6873 -72.2960 -75.3853 0.2759 -7.1200 1.9794

JOB |

Energies

Energy Value Units
SCF Done: -686.472221403 Eh
Zero-point correction 0.176094 Eh
Thermal correction to Energy 0.188680 Eh
Thermal correction to Enthalpy 0.189624 Eh
Thermal correction to Gibbs Free Energy 0.136407 Eh
Sum of electronic and zero-point Energies -686.296128 Eh
Sum of electronic and thermal Energies -686.283541 Eh
Sum of electronic and thermal Enthalpies -686.282597 Eh
Sum of electronic and thermal Free Energies -686.335815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2349 2.2994 -2.0232 5.2264

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8238 -71.4309 -75.5975 -1.9016 5.4573 2.0583

JOB |

Energies

Energy Value Units
SCF Done: -686.472221403 Eh
Zero-point correction 0.176094 Eh
Thermal correction to Energy 0.188680 Eh
Thermal correction to Enthalpy 0.189624 Eh
Thermal correction to Gibbs Free Energy 0.136407 Eh
Sum of electronic and zero-point Energies -686.296128 Eh
Sum of electronic and thermal Energies -686.283541 Eh
Sum of electronic and thermal Enthalpies -686.282597 Eh
Sum of electronic and thermal Free Energies -686.335815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2349 2.2994 -2.0232 5.2264

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8238 -71.4309 -75.5975 -1.9016 5.4573 2.0583

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