GENERAL INFO

Title: 000150628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 3 O 5
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: -887.654828378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2913 1.2442 -1.0765 2.0914

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6397 -107.8597 -99.8559 -4.5286 1.2307 5.3760

JOB |

Energies

Energy Value Units
SCF Done: -887.654806403 Eh
Zero-point correction 0.185503 Eh
Thermal correction to Energy 0.200098 Eh
Thermal correction to Enthalpy 0.201042 Eh
Thermal correction to Gibbs Free Energy 0.143120 Eh
Sum of electronic and zero-point Energies -887.469304 Eh
Sum of electronic and thermal Energies -887.454709 Eh
Sum of electronic and thermal Enthalpies -887.453765 Eh
Sum of electronic and thermal Free Energies -887.511686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4342 -0.9945 -1.1529 2.0917

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7372 -106.1969 -100.4990 -3.1832 -1.9216 -5.6625

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