GENERAL INFO

Title: 000294685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N3O5
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: -965.032103270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4861 -0.4040 2.0592 4.0690

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1699 -114.8996 -112.0059 16.0695 -8.6433 -3.3481

JOB |

Energies

Energy Value Units
SCF Done: -965.032063059 Eh
Zero-point correction 0.218602 Eh
Thermal correction to Energy 0.236545 Eh
Thermal correction to Enthalpy 0.237489 Eh
Thermal correction to Gibbs Free Energy 0.172104 Eh
Sum of electronic and zero-point Energies -964.813461 Eh
Sum of electronic and thermal Energies -964.795518 Eh
Sum of electronic and thermal Enthalpies -964.794574 Eh
Sum of electronic and thermal Free Energies -964.859959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3396 -1.1025 2.0468 4.0691

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5299 -119.9953 -112.6594 14.8197 -8.3726 -1.9669

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