GENERAL INFO

Title: 000269599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9N3O4
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: -888.587252037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3584 -1.3958 -4.7665 5.1490

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0700 -103.7795 -102.5377 -2.3744 -1.7479 8.2419

JOB |

Energies

Energy Value Units
SCF Done: -888.587245649 Eh
Zero-point correction 0.193349 Eh
Thermal correction to Energy 0.208231 Eh
Thermal correction to Enthalpy 0.209176 Eh
Thermal correction to Gibbs Free Energy 0.148151 Eh
Sum of electronic and zero-point Energies -888.393897 Eh
Sum of electronic and thermal Energies -888.379014 Eh
Sum of electronic and thermal Enthalpies -888.378070 Eh
Sum of electronic and thermal Free Energies -888.439094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2559 -2.9558 4.0247 5.1490

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2209 -98.2446 -107.9832 0.3585 -0.8989 -6.8731

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