GENERAL INFO

Title: 000266210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N4O4
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: -946.285696538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.9753 -0.3015 0.2947 17.9802

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8105 -108.3748 -102.0361 15.6406 9.2700 5.9291

JOB |

Energies

Energy Value Units
SCF Done: -946.285697828 Eh
Zero-point correction 0.255580 Eh
Thermal correction to Energy 0.271900 Eh
Thermal correction to Enthalpy 0.272844 Eh
Thermal correction to Gibbs Free Energy 0.211961 Eh
Sum of electronic and zero-point Energies -946.030118 Eh
Sum of electronic and thermal Energies -946.013798 Eh
Sum of electronic and thermal Enthalpies -946.012854 Eh
Sum of electronic and thermal Free Energies -946.073737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.9641 -0.7542 0.0099 17.9800

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9343 -107.0517 -102.1080 -11.8157 -9.4356 6.1038

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