GENERAL INFO

Title: 000125691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 F 1 N 5 O 6 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: -1553.54938978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7648 1.0000 2.1297 5.3140

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7714 -140.8302 -134.5902 21.5955 4.3131 -12.9528

JOB |

Energies

Energy Value Units
SCF Done: -1553.54923358 Eh
Zero-point correction 0.253676 Eh
Thermal correction to Energy 0.274559 Eh
Thermal correction to Enthalpy 0.275503 Eh
Thermal correction to Gibbs Free Energy 0.201961 Eh
Sum of electronic and zero-point Energies -1553.295558 Eh
Sum of electronic and thermal Energies -1553.274675 Eh
Sum of electronic and thermal Enthalpies -1553.273731 Eh
Sum of electronic and thermal Free Energies -1553.347273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9133 0.2949 1.9999 5.3129

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9319 -132.7546 -141.1259 18.9980 7.7153 -10.9255

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