GENERAL INFO

Title: 000128821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 4 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: -946.280535501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5287 7.1656 -1.4542 9.1667

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2241 -102.5403 -108.8934 29.9685 7.7073 3.5438

JOB |

Energies

Energy Value Units
SCF Done: -946.280587126 Eh
Zero-point correction 0.254104 Eh
Thermal correction to Energy 0.272053 Eh
Thermal correction to Enthalpy 0.272997 Eh
Thermal correction to Gibbs Free Energy 0.207512 Eh
Sum of electronic and zero-point Energies -946.026483 Eh
Sum of electronic and thermal Energies -946.008534 Eh
Sum of electronic and thermal Enthalpies -946.007590 Eh
Sum of electronic and thermal Free Energies -946.073075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8962 6.9105 1.2317 9.1671

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2890 -99.6155 -107.7678 -28.4592 7.4028 -5.6169

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