GENERAL INFO

Title: 000121179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 4 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: -869.015457459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9361 -1.6391 2.0563 3.9415

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8106 -98.1632 -100.4184 3.0561 -10.5408 -6.4043

JOB |

Energies

Energy Value Units
SCF Done: -869.015445785 Eh
Zero-point correction 0.219881 Eh
Thermal correction to Energy 0.236088 Eh
Thermal correction to Enthalpy 0.237032 Eh
Thermal correction to Gibbs Free Energy 0.174782 Eh
Sum of electronic and zero-point Energies -868.795565 Eh
Sum of electronic and thermal Energies -868.779358 Eh
Sum of electronic and thermal Enthalpies -868.778413 Eh
Sum of electronic and thermal Free Energies -868.840663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7371 -2.1459 1.8541 3.9413

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3114 -97.9388 -101.1407 3.2676 -11.1386 -4.8751

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