GENERAL INFO

Title: 000159961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -923.101004908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0337 2.7700 2.0694 5.3128

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3844 -111.5379 -100.8430 -3.8658 -3.8537 2.1050

JOB |

Energies

Energy Value Units
SCF Done: -923.101014152 Eh
Zero-point correction 0.214002 Eh
Thermal correction to Energy 0.230504 Eh
Thermal correction to Enthalpy 0.231449 Eh
Thermal correction to Gibbs Free Energy 0.168034 Eh
Sum of electronic and zero-point Energies -922.887012 Eh
Sum of electronic and thermal Energies -922.870510 Eh
Sum of electronic and thermal Enthalpies -922.869565 Eh
Sum of electronic and thermal Free Energies -922.932980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0696 -2.9344 -1.7477 5.3129

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1581 -111.1025 -101.4959 3.5560 3.1790 3.1267

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