GENERAL INFO

Title: 000140617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 N 8 O 14
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: -1643.42397985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2759 0.4667 5.3023 5.4736

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6175 -164.9844 -149.7789 1.1706 0.6782 -3.1460

JOB |

Energies

Energy Value Units
SCF Done: -1643.42397981 Eh
Zero-point correction 0.150377 Eh
Thermal correction to Energy 0.175679 Eh
Thermal correction to Enthalpy 0.176623 Eh
Thermal correction to Gibbs Free Energy 0.093290 Eh
Sum of electronic and zero-point Energies -1643.273603 Eh
Sum of electronic and thermal Energies -1643.248301 Eh
Sum of electronic and thermal Enthalpies -1643.247356 Eh
Sum of electronic and thermal Free Energies -1643.330690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2674 -0.7441 -5.2725 5.4735

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7059 -165.2105 -149.5081 -1.0295 -0.6843 -2.5483

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