GENERAL INFO

Title: 000126596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -1000.34375009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.0175 -2.5742 6.1226 17.3399

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5534 -100.1063 -117.5084 -13.9907 7.3168 -6.2462

JOB |

Energies

Energy Value Units
SCF Done: -1000.34376604 Eh
Zero-point correction 0.246562 Eh
Thermal correction to Energy 0.264971 Eh
Thermal correction to Enthalpy 0.265916 Eh
Thermal correction to Gibbs Free Energy 0.200048 Eh
Sum of electronic and zero-point Energies -1000.097204 Eh
Sum of electronic and thermal Energies -1000.078795 Eh
Sum of electronic and thermal Enthalpies -1000.077851 Eh
Sum of electronic and thermal Free Energies -1000.143718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.4795 6.5347 4.2850 17.3401

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8119 -102.1425 -116.2453 -18.4941 2.3600 -6.7313

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