GENERAL INFO

Title: 000003260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1038.39571718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6892 3.2738 -2.8262 5.6847

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8653 -117.3428 -124.4034 -24.6643 -1.1038 0.5264

JOB |

Energies

Energy Value Units
SCF Done: -1038.39569562 Eh
Zero-point correction 0.254624 Eh
Thermal correction to Energy 0.272094 Eh
Thermal correction to Enthalpy 0.273038 Eh
Thermal correction to Gibbs Free Energy 0.208507 Eh
Sum of electronic and zero-point Energies -1038.141072 Eh
Sum of electronic and thermal Energies -1038.123602 Eh
Sum of electronic and thermal Enthalpies -1038.122657 Eh
Sum of electronic and thermal Free Energies -1038.187188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7998 2.8629 3.1116 5.6848

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3819 -114.1774 -124.3915 26.5259 0.6392 -0.8299

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