GENERAL INFO

Title: 000279553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N5O5
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: -998.127285926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8126 2.6582 -4.2338 8.4500

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1939 -97.4797 -111.0628 0.8457 -7.5385 0.2275

JOB |

Energies

Energy Value Units
SCF Done: -998.127246936 Eh
Zero-point correction 0.216814 Eh
Thermal correction to Energy 0.233521 Eh
Thermal correction to Enthalpy 0.234465 Eh
Thermal correction to Gibbs Free Energy 0.171773 Eh
Sum of electronic and zero-point Energies -997.910433 Eh
Sum of electronic and thermal Energies -997.893726 Eh
Sum of electronic and thermal Enthalpies -997.892782 Eh
Sum of electronic and thermal Free Energies -997.955474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0974 -4.5579 0.5065 8.4501

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2479 -104.4731 -103.6260 5.7513 -6.2398 -5.3297

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