GENERAL INFO

Title: 000126592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 3 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: -775.635716572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0594 -7.4246 -0.8768 7.7547

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0022 -80.3310 -88.6638 9.8467 2.7910 -6.9049

JOB |

Energies

Energy Value Units
SCF Done: -775.635631854 Eh
Zero-point correction 0.197701 Eh
Thermal correction to Energy 0.211792 Eh
Thermal correction to Enthalpy 0.212736 Eh
Thermal correction to Gibbs Free Energy 0.155777 Eh
Sum of electronic and zero-point Energies -775.437930 Eh
Sum of electronic and thermal Energies -775.423840 Eh
Sum of electronic and thermal Enthalpies -775.422895 Eh
Sum of electronic and thermal Free Energies -775.479855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6101 -7.2944 0.3292 7.7543

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6379 -84.4520 -87.0805 -11.9705 1.6271 6.3627

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