GENERAL INFO

Title: 000259853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159929
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: -962.325707133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6789 1.3258 -0.4627 2.1887

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2866 -110.5987 -111.0638 7.0717 8.1263 5.9211

JOB |

Energies

Energy Value Units
SCF Done: -962.325599171 Eh
Zero-point correction 0.244442 Eh
Thermal correction to Energy 0.260906 Eh
Thermal correction to Enthalpy 0.261850 Eh
Thermal correction to Gibbs Free Energy 0.199735 Eh
Sum of electronic and zero-point Energies -962.081157 Eh
Sum of electronic and thermal Energies -962.064693 Eh
Sum of electronic and thermal Enthalpies -962.063749 Eh
Sum of electronic and thermal Free Energies -962.125865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6223 -0.2408 -1.4498 2.1890

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5247 -106.2519 -115.8092 10.5741 2.2238 3.0882

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