GENERAL INFO

Title: 000090184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57523
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: -814.814382950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3452 -7.3487 -1.7699 8.2660

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4555 -96.7181 -97.0545 13.0777 2.3312 0.4343

JOB |

Energies

Energy Value Units
SCF Done: -814.814353169 Eh
Zero-point correction 0.222946 Eh
Thermal correction to Energy 0.239574 Eh
Thermal correction to Enthalpy 0.240518 Eh
Thermal correction to Gibbs Free Energy 0.175845 Eh
Sum of electronic and zero-point Energies -814.591407 Eh
Sum of electronic and thermal Energies -814.574779 Eh
Sum of electronic and thermal Enthalpies -814.573835 Eh
Sum of electronic and thermal Free Energies -814.638508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7259 -8.0042 -1.1317 8.2660

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2880 -103.2077 -97.0521 10.9344 1.9888 0.2079

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