GENERAL INFO

Title: 000235489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N5O4
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: -962.316153593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6276 -1.3804 1.4100 5.0307

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9151 -108.4506 -107.8924 -12.7526 1.3139 9.3790

JOB |

Energies

Energy Value Units
SCF Done: -962.316118229 Eh
Zero-point correction 0.243437 Eh
Thermal correction to Energy 0.260251 Eh
Thermal correction to Enthalpy 0.261195 Eh
Thermal correction to Gibbs Free Energy 0.198039 Eh
Sum of electronic and zero-point Energies -962.072682 Eh
Sum of electronic and thermal Energies -962.055868 Eh
Sum of electronic and thermal Enthalpies -962.054923 Eh
Sum of electronic and thermal Free Energies -962.118079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5497 1.3953 1.6311 5.0307

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3279 -109.4574 -106.5139 -13.1598 0.5719 -10.1792

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