GENERAL INFO

Title: 000093745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 N 4 O 1
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: -528.096024593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3563 0.0700 0.5802 5.3881

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4244 -58.5474 -62.1312 0.1260 0.9667 -0.3952

JOB |

Energies

Energy Value Units
SCF Done: -528.096032170 Eh
Zero-point correction 0.168216 Eh
Thermal correction to Energy 0.177494 Eh
Thermal correction to Enthalpy 0.178438 Eh
Thermal correction to Gibbs Free Energy 0.133102 Eh
Sum of electronic and zero-point Energies -527.927816 Eh
Sum of electronic and thermal Energies -527.918538 Eh
Sum of electronic and thermal Enthalpies -527.917594 Eh
Sum of electronic and thermal Free Energies -527.962930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3577 0.0103 0.5707 5.3881

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9224 -58.5044 -62.1839 0.0192 0.9628 -0.0209

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