GENERAL INFO

Title: 000129661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67050
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: -775.702904434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9632 -2.9085 -1.2751 5.8923

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4986 -78.9899 -89.1477 -0.0425 -8.3868 1.8542

JOB |

Energies

Energy Value Units
SCF Done: -775.702900306 Eh
Zero-point correction 0.198479 Eh
Thermal correction to Energy 0.213153 Eh
Thermal correction to Enthalpy 0.214097 Eh
Thermal correction to Gibbs Free Energy 0.154170 Eh
Sum of electronic and zero-point Energies -775.504422 Eh
Sum of electronic and thermal Energies -775.489747 Eh
Sum of electronic and thermal Enthalpies -775.488803 Eh
Sum of electronic and thermal Free Energies -775.548730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0095 -2.8366 1.2559 5.8923

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4312 -79.1944 -89.3121 -0.0771 -8.3016 -1.7016

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