GENERAL INFO

Title: 000125902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 F 1 N 4 O 5 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: -1383.71766809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0911 2.0295 1.3591 8.4518

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7345 -117.3652 -127.2090 -20.5219 4.3424 -6.6295

JOB |

Energies

Energy Value Units
SCF Done: -1383.71770383 Eh
Zero-point correction 0.202017 Eh
Thermal correction to Energy 0.221675 Eh
Thermal correction to Enthalpy 0.222619 Eh
Thermal correction to Gibbs Free Energy 0.149718 Eh
Sum of electronic and zero-point Energies -1383.515687 Eh
Sum of electronic and thermal Energies -1383.496029 Eh
Sum of electronic and thermal Enthalpies -1383.495085 Eh
Sum of electronic and thermal Free Energies -1383.567986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9714 -2.5786 1.1142 8.4518

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6046 -123.1459 -120.1010 -19.7267 -9.5397 8.1801

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