GENERAL INFO

Title: 000188276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 F 1 N 3 O 7
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: -1138.19514970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3578 -2.8202 0.3597 3.1507

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8406 -126.4013 -110.4752 10.8930 -2.7916 7.6969

JOB |

Energies

Energy Value Units
SCF Done: -1138.19511610 Eh
Zero-point correction 0.206981 Eh
Thermal correction to Energy 0.225391 Eh
Thermal correction to Enthalpy 0.226336 Eh
Thermal correction to Gibbs Free Energy 0.157911 Eh
Sum of electronic and zero-point Energies -1137.988135 Eh
Sum of electronic and thermal Energies -1137.969725 Eh
Sum of electronic and thermal Enthalpies -1137.968780 Eh
Sum of electronic and thermal Free Energies -1138.037205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7457 2.6114 0.2495 3.1511

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1785 -125.3126 -109.7800 8.3487 2.8049 -6.0325

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