GENERAL INFO

Title: 000141747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 F 1 N 6 O 10
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: -1373.30645074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4730 -0.2981 1.5343 2.9255

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9987 -147.2778 -123.1108 -2.9248 -0.6318 -2.3865

JOB |

Energies

Energy Value Units
SCF Done: -1373.30644605 Eh
Zero-point correction 0.169680 Eh
Thermal correction to Energy 0.191948 Eh
Thermal correction to Enthalpy 0.192892 Eh
Thermal correction to Gibbs Free Energy 0.114391 Eh
Sum of electronic and zero-point Energies -1373.136766 Eh
Sum of electronic and thermal Energies -1373.114498 Eh
Sum of electronic and thermal Enthalpies -1373.113554 Eh
Sum of electronic and thermal Free Energies -1373.192055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5893 0.7410 -1.1433 2.9259

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4231 -145.5966 -124.2640 3.3736 -2.4600 -4.2338

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