GENERAL INFO

Title: 000125963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 N 4 O 3
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: -678.469122127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9134 0.2819 1.4810 2.4360

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5522 -77.6392 -74.4274 -10.5018 -0.5222 8.7021

JOB |

Energies

Energy Value Units
SCF Done: -678.469079804 Eh
Zero-point correction 0.177078 Eh
Thermal correction to Energy 0.189412 Eh
Thermal correction to Enthalpy 0.190356 Eh
Thermal correction to Gibbs Free Energy 0.137862 Eh
Sum of electronic and zero-point Energies -678.292002 Eh
Sum of electronic and thermal Energies -678.279668 Eh
Sum of electronic and thermal Enthalpies -678.278723 Eh
Sum of electronic and thermal Free Energies -678.331218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0770 0.8387 0.9572 2.4359

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4967 -70.9956 -78.2007 -11.6759 4.2916 5.8600

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