GENERAL INFO

Title: 000132022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 7 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: -1226.26420072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8540 -7.2476 -2.6757 7.7728

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2589 -146.6783 -143.9270 21.1145 21.5610 -3.3555

JOB |

Energies

Energy Value Units
SCF Done: -1226.26416167 Eh
Zero-point correction 0.320027 Eh
Thermal correction to Energy 0.343466 Eh
Thermal correction to Enthalpy 0.344411 Eh
Thermal correction to Gibbs Free Energy 0.262671 Eh
Sum of electronic and zero-point Energies -1225.944135 Eh
Sum of electronic and thermal Energies -1225.920695 Eh
Sum of electronic and thermal Enthalpies -1225.919751 Eh
Sum of electronic and thermal Free Energies -1226.001490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9274 -7.3567 2.3321 7.7730

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5868 -147.5304 -141.7492 -21.9563 18.6555 1.8647

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