GENERAL INFO

Title: 000233626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14N4O4
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: -832.164040410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 -0.1909 0.0009 0.1909

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3390 -81.3140 -96.4483 -0.0298 -18.1485 -0.0368

JOB |

Energies

Energy Value Units
SCF Done: -832.164015504 Eh
Zero-point correction 0.233932 Eh
Thermal correction to Energy 0.251875 Eh
Thermal correction to Enthalpy 0.252819 Eh
Thermal correction to Gibbs Free Energy 0.187301 Eh
Sum of electronic and zero-point Energies -831.930084 Eh
Sum of electronic and thermal Energies -831.912140 Eh
Sum of electronic and thermal Enthalpies -831.911196 Eh
Sum of electronic and thermal Free Energies -831.976715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 -0.1914 -0.0003 0.1914

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4857 -81.4547 -100.3032 0.0053 -12.3378 -0.0058

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