GENERAL INFO

Title: 000093112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 N 6 O 4
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: -824.877321754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0012 -1.4576 1.4576

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8451 -113.0492 -81.1731 -3.6926 -0.0022 -0.0235

JOB |

Energies

Energy Value Units
SCF Done: -824.877315832 Eh
Zero-point correction 0.182486 Eh
Thermal correction to Energy 0.198327 Eh
Thermal correction to Enthalpy 0.199271 Eh
Thermal correction to Gibbs Free Energy 0.135777 Eh
Sum of electronic and zero-point Energies -824.694830 Eh
Sum of electronic and thermal Energies -824.678989 Eh
Sum of electronic and thermal Enthalpies -824.678045 Eh
Sum of electronic and thermal Free Energies -824.741538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 -1.4575 1.4575

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6858 -113.2074 -81.2203 -2.1707 0.0008 0.0013

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