GENERAL INFO

Title: 000297725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N5O4
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: -922.900312910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1331 -2.5034 -0.3219 13.3734

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1125 -118.9954 -104.5350 -8.1611 -1.3099 -0.9583

JOB |

Energies

Energy Value Units
SCF Done: -922.900312733 Eh
Zero-point correction 0.209925 Eh
Thermal correction to Energy 0.227394 Eh
Thermal correction to Enthalpy 0.228339 Eh
Thermal correction to Gibbs Free Energy 0.162754 Eh
Sum of electronic and zero-point Energies -922.690388 Eh
Sum of electronic and thermal Energies -922.672918 Eh
Sum of electronic and thermal Enthalpies -922.671974 Eh
Sum of electronic and thermal Free Energies -922.737559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1530 -2.4117 0.1708 13.3733

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4546 -119.1387 -104.5067 7.7273 -1.0334 0.6243

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