GENERAL INFO

Title: 000072200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 6 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: -1017.62550438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9785 2.6106 0.0020 3.2756

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7830 -111.5552 -124.6880 14.7829 8.1702 -12.2114

JOB |

Energies

Energy Value Units
SCF Done: -1017.62549738 Eh
Zero-point correction 0.259821 Eh
Thermal correction to Energy 0.278433 Eh
Thermal correction to Enthalpy 0.279377 Eh
Thermal correction to Gibbs Free Energy 0.212283 Eh
Sum of electronic and zero-point Energies -1017.365676 Eh
Sum of electronic and thermal Energies -1017.347065 Eh
Sum of electronic and thermal Enthalpies -1017.346121 Eh
Sum of electronic and thermal Free Energies -1017.413214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0600 2.5464 0.0402 3.2755

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9182 -111.6706 -126.0125 12.9732 7.0834 -12.4212

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