GENERAL INFO

Title: 000221603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9N3O5
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: -887.510522871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5877 4.0534 0.3691 7.7437

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0806 -98.4518 -95.0757 37.2181 1.5813 -1.6301

JOB |

Energies

Energy Value Units
SCF Done: -887.510553904 Eh
Zero-point correction 0.183727 Eh
Thermal correction to Energy 0.198533 Eh
Thermal correction to Enthalpy 0.199477 Eh
Thermal correction to Gibbs Free Energy 0.139945 Eh
Sum of electronic and zero-point Energies -887.326827 Eh
Sum of electronic and thermal Energies -887.312021 Eh
Sum of electronic and thermal Enthalpies -887.311077 Eh
Sum of electronic and thermal Free Energies -887.370609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6806 -3.8769 0.5540 7.7439

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4243 -100.5785 -94.9996 37.4837 -2.8105 0.9772

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