GENERAL INFO

Title: 000126915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67840
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: -1017.62156820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4035 2.4029 -0.3635 5.0296

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6296 -111.7398 -105.5390 -13.7828 8.3644 -4.5470

JOB |

Energies

Energy Value Units
SCF Done: -1017.62157935 Eh
Zero-point correction 0.260527 Eh
Thermal correction to Energy 0.278668 Eh
Thermal correction to Enthalpy 0.279612 Eh
Thermal correction to Gibbs Free Energy 0.214266 Eh
Sum of electronic and zero-point Energies -1017.361052 Eh
Sum of electronic and thermal Energies -1017.342912 Eh
Sum of electronic and thermal Enthalpies -1017.341967 Eh
Sum of electronic and thermal Free Energies -1017.407313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7705 -1.1864 3.1090 5.0289

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3424 -109.1492 -115.6927 -5.6962 12.5165 -0.8935

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