GENERAL INFO

Title: 000272447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N3O7
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: -1115.09028735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2823 1.1578 2.4912 8.7260

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8741 -125.9787 -128.7965 -1.8430 -1.4897 -13.5974

JOB |

Energies

Energy Value Units
SCF Done: -1115.09020047 Eh
Zero-point correction 0.225647 Eh
Thermal correction to Energy 0.244835 Eh
Thermal correction to Enthalpy 0.245779 Eh
Thermal correction to Gibbs Free Energy 0.174831 Eh
Sum of electronic and zero-point Energies -1114.864554 Eh
Sum of electronic and thermal Energies -1114.845366 Eh
Sum of electronic and thermal Enthalpies -1114.844421 Eh
Sum of electronic and thermal Free Energies -1114.915369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3945 -2.1717 -0.9884 8.7270

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8810 -137.6773 -116.2755 2.2569 -2.6188 -7.6979

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