GENERAL INFO

Title: 000274877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N4O5
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: -1135.47400051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3237 0.0086 0.9962 9.3767

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4643 -150.1535 -131.5729 -6.7919 -0.4483 1.4139

JOB |

Energies

Energy Value Units
SCF Done: -1135.47393071 Eh
Zero-point correction 0.274916 Eh
Thermal correction to Energy 0.293343 Eh
Thermal correction to Enthalpy 0.294287 Eh
Thermal correction to Gibbs Free Energy 0.226436 Eh
Sum of electronic and zero-point Energies -1135.199015 Eh
Sum of electronic and thermal Energies -1135.180588 Eh
Sum of electronic and thermal Enthalpies -1135.179644 Eh
Sum of electronic and thermal Free Energies -1135.247494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3653 0.2817 -0.3891 9.3776

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7151 -149.9036 -131.4238 7.1142 1.3274 -1.3355

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