GENERAL INFO

Title: 000122111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -814.906068579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9869 2.6614 0.8715 2.9693

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1745 -97.7033 -96.2655 30.9725 3.1732 0.9268

JOB |

Energies

Energy Value Units
SCF Done: -814.906004131 Eh
Zero-point correction 0.226440 Eh
Thermal correction to Energy 0.240750 Eh
Thermal correction to Enthalpy 0.241695 Eh
Thermal correction to Gibbs Free Energy 0.185105 Eh
Sum of electronic and zero-point Energies -814.679564 Eh
Sum of electronic and thermal Energies -814.665254 Eh
Sum of electronic and thermal Enthalpies -814.664309 Eh
Sum of electronic and thermal Free Energies -814.720900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0969 2.5206 1.1233 2.9695

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7610 -99.8696 -96.6460 30.1707 6.1132 -0.5780

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