GENERAL INFO

Title: 000064992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 5 O 3
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: -846.636271579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7351 -3.7330 -0.6348 6.0630

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8058 -94.1301 -96.5964 -20.5869 -5.5515 -5.7116

JOB |

Energies

Energy Value Units
SCF Done: -846.636279589 Eh
Zero-point correction 0.187205 Eh
Thermal correction to Energy 0.200778 Eh
Thermal correction to Enthalpy 0.201722 Eh
Thermal correction to Gibbs Free Energy 0.145617 Eh
Sum of electronic and zero-point Energies -846.449074 Eh
Sum of electronic and thermal Energies -846.435502 Eh
Sum of electronic and thermal Enthalpies -846.434557 Eh
Sum of electronic and thermal Free Energies -846.490663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7341 3.6995 0.8124 6.0629

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0523 -93.6498 -97.1860 20.5555 6.4134 -5.3938

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