GENERAL INFO

Title: 000051173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 F 1 N 3 O 2 P 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: -1027.06356139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1260 -2.1751 3.4400 4.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6478 -81.1870 -92.6695 3.8237 -14.5385 -0.3060

JOB |

Energies

Energy Value Units
SCF Done: -1027.06352734 Eh
Zero-point correction 0.164768 Eh
Thermal correction to Energy 0.178896 Eh
Thermal correction to Enthalpy 0.179840 Eh
Thermal correction to Gibbs Free Energy 0.122669 Eh
Sum of electronic and zero-point Energies -1026.898759 Eh
Sum of electronic and thermal Energies -1026.884631 Eh
Sum of electronic and thermal Enthalpies -1026.883687 Eh
Sum of electronic and thermal Free Energies -1026.940858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1147 -0.5641 4.0315 4.0724

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2950 -83.2873 -92.9539 -2.1089 -13.7324 -3.5914

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