GENERAL INFO

Title: 000295876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N5O3
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: -924.130184019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8111 -0.0146 3.7665 4.6999

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7054 -115.5845 -117.9114 3.5695 6.6414 0.5843

JOB |

Energies

Energy Value Units
SCF Done: -924.130200477 Eh
Zero-point correction 0.222977 Eh
Thermal correction to Energy 0.239302 Eh
Thermal correction to Enthalpy 0.240246 Eh
Thermal correction to Gibbs Free Energy 0.178168 Eh
Sum of electronic and zero-point Energies -923.907224 Eh
Sum of electronic and thermal Energies -923.890898 Eh
Sum of electronic and thermal Enthalpies -923.889954 Eh
Sum of electronic and thermal Free Energies -923.952032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0092 3.6098 0.0107 4.6996

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4774 -118.1580 -115.7805 -2.9291 -0.0372 0.0757

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