GENERAL INFO

Title: 000261126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N3O6
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: -1116.30120363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8746 1.9664 -2.5757 5.0511

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4824 -122.1238 -132.7448 7.7616 -9.5197 3.9817

JOB |

Energies

Energy Value Units
SCF Done: -1116.30120268 Eh
Zero-point correction 0.235870 Eh
Thermal correction to Energy 0.255032 Eh
Thermal correction to Enthalpy 0.255976 Eh
Thermal correction to Gibbs Free Energy 0.185989 Eh
Sum of electronic and zero-point Energies -1116.065333 Eh
Sum of electronic and thermal Energies -1116.046171 Eh
Sum of electronic and thermal Enthalpies -1116.045227 Eh
Sum of electronic and thermal Free Energies -1116.115213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9927 2.0417 -2.3249 5.0513

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5179 -130.0236 -126.1896 -7.2772 10.9918 6.4570

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