GENERAL INFO

Title: 000289646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N3O4
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: -814.960893926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0323 -3.7018 -1.2725 5.6198

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1099 -86.7123 -95.3473 3.9584 -8.6092 2.4800

JOB |

Energies

Energy Value Units
SCF Done: -814.960889289 Eh
Zero-point correction 0.225670 Eh
Thermal correction to Energy 0.242162 Eh
Thermal correction to Enthalpy 0.243106 Eh
Thermal correction to Gibbs Free Energy 0.179039 Eh
Sum of electronic and zero-point Energies -814.735219 Eh
Sum of electronic and thermal Energies -814.718728 Eh
Sum of electronic and thermal Enthalpies -814.717783 Eh
Sum of electronic and thermal Free Energies -814.781850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0416 3.6779 1.3119 5.6198

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6181 -87.1930 -95.4075 -4.5331 8.4032 2.4375

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