GENERAL INFO

Title: 000122648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -890.985017490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1711 -3.8521 3.0896 7.1501

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4084 -118.7400 -111.7672 -17.2844 5.0658 5.0449

JOB |

Energies

Energy Value Units
SCF Done: -890.984945239 Eh
Zero-point correction 0.235734 Eh
Thermal correction to Energy 0.253409 Eh
Thermal correction to Enthalpy 0.254353 Eh
Thermal correction to Gibbs Free Energy 0.187682 Eh
Sum of electronic and zero-point Energies -890.749211 Eh
Sum of electronic and thermal Energies -890.731537 Eh
Sum of electronic and thermal Enthalpies -890.730592 Eh
Sum of electronic and thermal Free Energies -890.797263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3588 -3.3839 3.3104 7.1503

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2049 -119.6584 -112.6474 -16.1671 5.8415 5.9952

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