GENERAL INFO

Title: 000267626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7N3O5
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: -962.543336629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3806 -4.3598 -1.4726 5.7100

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1811 -114.3855 -112.3122 -11.6063 -1.4519 3.7277

JOB |

Energies

Energy Value Units
SCF Done: -962.543344619 Eh
Zero-point correction 0.174205 Eh
Thermal correction to Energy 0.189753 Eh
Thermal correction to Enthalpy 0.190697 Eh
Thermal correction to Gibbs Free Energy 0.129102 Eh
Sum of electronic and zero-point Energies -962.369140 Eh
Sum of electronic and thermal Energies -962.353592 Eh
Sum of electronic and thermal Enthalpies -962.352648 Eh
Sum of electronic and thermal Free Energies -962.414242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9207 -4.4319 2.1056 5.7101

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4836 -112.8722 -111.1988 12.1265 -2.8026 -3.9450

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