GENERAL INFO

Title: 000141555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 F 2 N 4 O 9
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: -1248.76137840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 3.9042 -0.0002 3.9042

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5872 -114.1212 -111.0801 -0.0003 -3.3151 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -1248.76138419 Eh
Zero-point correction 0.119549 Eh
Thermal correction to Energy 0.139009 Eh
Thermal correction to Enthalpy 0.139953 Eh
Thermal correction to Gibbs Free Energy 0.065263 Eh
Sum of electronic and zero-point Energies -1248.641835 Eh
Sum of electronic and thermal Energies -1248.622376 Eh
Sum of electronic and thermal Enthalpies -1248.621431 Eh
Sum of electronic and thermal Free Energies -1248.696121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 3.9042 -0.0020 3.9042

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5187 -114.1476 -111.1484 0.0000 -3.5101 -0.0017

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