GENERAL INFO

Title: 000129876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 4 O 6
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: -1058.55336548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9786 -4.4812 4.3397 7.3989

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8808 -121.0602 -124.2925 0.7943 5.2049 -7.8040

JOB |

Energies

Energy Value Units
SCF Done: -1058.55332507 Eh
Zero-point correction 0.257353 Eh
Thermal correction to Energy 0.276700 Eh
Thermal correction to Enthalpy 0.277644 Eh
Thermal correction to Gibbs Free Energy 0.208147 Eh
Sum of electronic and zero-point Energies -1058.295972 Eh
Sum of electronic and thermal Energies -1058.276625 Eh
Sum of electronic and thermal Enthalpies -1058.275681 Eh
Sum of electronic and thermal Free Energies -1058.345178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3616 5.2831 -2.7948 7.3990

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1581 -115.9294 -128.3382 1.0842 -3.8751 -7.0788

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