GENERAL INFO

Title: 000072623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -775.995609120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9846 1.6468 3.9008 5.8143

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0881 -72.3909 -81.3026 11.9236 10.0598 -3.7496

JOB |

Energies

Energy Value Units
SCF Done: -775.995612424 Eh
Zero-point correction 0.205104 Eh
Thermal correction to Energy 0.220951 Eh
Thermal correction to Enthalpy 0.221895 Eh
Thermal correction to Gibbs Free Energy 0.159751 Eh
Sum of electronic and zero-point Energies -775.790509 Eh
Sum of electronic and thermal Energies -775.774661 Eh
Sum of electronic and thermal Enthalpies -775.773717 Eh
Sum of electronic and thermal Free Energies -775.835862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9637 0.0612 -3.7196 5.4359

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6491 -65.5090 -82.5087 -19.2465 8.8211 3.3379

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