GENERAL INFO

Title: 000200868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119885
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: -775.483763016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7125 3.1452 -1.5049 5.8621

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8650 -100.2564 -85.5222 -14.0641 -0.8384 -0.1052

JOB |

Energies

Energy Value Units
SCF Done: -775.483744717 Eh
Zero-point correction 0.195479 Eh
Thermal correction to Energy 0.210236 Eh
Thermal correction to Enthalpy 0.211181 Eh
Thermal correction to Gibbs Free Energy 0.151616 Eh
Sum of electronic and zero-point Energies -775.288266 Eh
Sum of electronic and thermal Energies -775.273508 Eh
Sum of electronic and thermal Enthalpies -775.272564 Eh
Sum of electronic and thermal Free Energies -775.332129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8515 -2.9614 -1.4337 5.8620

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4126 -101.8153 -85.5499 -13.7800 1.6825 0.9530

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