GENERAL INFO

Title: 000002553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 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: -943.747795796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4089 -4.2888 1.4657 7.8496

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3920 -115.0770 -108.9915 -6.3652 1.2694 -5.9627

JOB |

Energies

Energy Value Units
SCF Done: -943.747793130 Eh
Zero-point correction 0.204332 Eh
Thermal correction to Energy 0.221682 Eh
Thermal correction to Enthalpy 0.222627 Eh
Thermal correction to Gibbs Free Energy 0.156787 Eh
Sum of electronic and zero-point Energies -943.543461 Eh
Sum of electronic and thermal Energies -943.526111 Eh
Sum of electronic and thermal Enthalpies -943.525166 Eh
Sum of electronic and thermal Free Energies -943.591006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4011 -4.3206 1.4049 7.8496

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6365 -114.8578 -109.2104 -7.0617 1.2421 -5.9704

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