GENERAL INFO

Title: 000124757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 4 O 5
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: -1021.39659918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6397 -2.2069 -2.8777 4.4855

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6452 -126.4796 -111.8248 -14.0428 -4.5301 -1.5896

JOB |

Energies

Energy Value Units
SCF Done: -1021.39653319 Eh
Zero-point correction 0.257460 Eh
Thermal correction to Energy 0.275783 Eh
Thermal correction to Enthalpy 0.276727 Eh
Thermal correction to Gibbs Free Energy 0.211157 Eh
Sum of electronic and zero-point Energies -1021.139073 Eh
Sum of electronic and thermal Energies -1021.120750 Eh
Sum of electronic and thermal Enthalpies -1021.119806 Eh
Sum of electronic and thermal Free Energies -1021.185376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8231 -2.0258 2.8357 4.4850

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3909 -128.0503 -112.0192 11.3440 -3.6592 1.6480

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