GENERAL INFO

Title: 000083465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 3 O 4
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: -811.143047343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1069 -1.7232 -1.5939 5.6205

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8700 -76.5690 -91.9881 1.1188 0.4855 6.4115

JOB |

Energies

Energy Value Units
SCF Done: -811.143041399 Eh
Zero-point correction 0.156139 Eh
Thermal correction to Energy 0.169689 Eh
Thermal correction to Enthalpy 0.170633 Eh
Thermal correction to Gibbs Free Energy 0.115738 Eh
Sum of electronic and zero-point Energies -810.986903 Eh
Sum of electronic and thermal Energies -810.973353 Eh
Sum of electronic and thermal Enthalpies -810.972408 Eh
Sum of electronic and thermal Free Energies -811.027303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0501 1.9179 1.5523 5.6207

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9472 -76.5417 -92.2689 -2.3647 -0.7460 6.0404

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