GENERAL INFO

Title: 000240044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13N5O4
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: -810.017595545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7749 -3.4109 -1.8066 4.2483

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2690 -79.2010 -93.0707 -10.3462 4.8565 -5.4587

JOB |

Energies

Energy Value Units
SCF Done: -810.017581450 Eh
Zero-point correction 0.216487 Eh
Thermal correction to Energy 0.233032 Eh
Thermal correction to Enthalpy 0.233976 Eh
Thermal correction to Gibbs Free Energy 0.169710 Eh
Sum of electronic and zero-point Energies -809.801095 Eh
Sum of electronic and thermal Energies -809.784550 Eh
Sum of electronic and thermal Enthalpies -809.783605 Eh
Sum of electronic and thermal Free Energies -809.847871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6788 3.7066 -1.2218 4.2485

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1015 -83.4632 -92.0948 -10.6625 -7.1149 6.5732

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