GENERAL INFO

Title: 000003367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 F 1 N 5 O 4
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: -1061.48962562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5544 -5.9234 2.1334 6.7944

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0693 -124.7346 -119.1552 1.3309 0.1753 6.7494

JOB |

Energies

Energy Value Units
SCF Done: -1061.48963600 Eh
Zero-point correction 0.236188 Eh
Thermal correction to Energy 0.253517 Eh
Thermal correction to Enthalpy 0.254461 Eh
Thermal correction to Gibbs Free Energy 0.190687 Eh
Sum of electronic and zero-point Energies -1061.253448 Eh
Sum of electronic and thermal Energies -1061.236119 Eh
Sum of electronic and thermal Enthalpies -1061.235175 Eh
Sum of electronic and thermal Free Energies -1061.298949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5240 -6.3049 -0.1871 6.7940

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1068 -127.4280 -115.5192 -1.9430 1.8852 -3.0914

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