GENERAL INFO

Title: 000003454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 5 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: -924.253556763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7819 -6.2744 -2.5684 14.4686

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6055 -114.4714 -92.2550 -23.2192 3.6765 -9.7216

JOB |

Energies

Energy Value Units
SCF Done: -924.253560056 Eh
Zero-point correction 0.236237 Eh
Thermal correction to Energy 0.253719 Eh
Thermal correction to Enthalpy 0.254663 Eh
Thermal correction to Gibbs Free Energy 0.190530 Eh
Sum of electronic and zero-point Energies -924.017323 Eh
Sum of electronic and thermal Energies -923.999841 Eh
Sum of electronic and thermal Enthalpies -923.998897 Eh
Sum of electronic and thermal Free Energies -924.063030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.0046 2.1796 -2.9084 14.4686

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5129 -92.4567 -106.4225 -21.3724 13.5698 5.7834

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