GENERAL INFO

Title: 000126365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 F 1 N 5 O 12 P 3
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: -2687.96754309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1978 0.4248 -0.3514 0.5858

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.2427 -183.9717 -202.0944 15.3970 10.2905 -14.6684

JOB |

Energies

Energy Value Units
SCF Done: -2687.96755200 Eh
Zero-point correction 0.297933 Eh
Thermal correction to Energy 0.329817 Eh
Thermal correction to Enthalpy 0.330761 Eh
Thermal correction to Gibbs Free Energy 0.233005 Eh
Sum of electronic and zero-point Energies -2687.669619 Eh
Sum of electronic and thermal Energies -2687.637735 Eh
Sum of electronic and thermal Enthalpies -2687.636791 Eh
Sum of electronic and thermal Free Energies -2687.734547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1656 -0.4129 -0.3835 0.5873

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1585 -205.3956 -195.6283 9.1239 2.6989 23.1686

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