GENERAL INFO

Title: 000243448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N4O5
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: -1061.77061949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3524 -2.4303 -1.2374 4.3216

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6306 -129.1031 -121.4094 42.6503 0.0356 5.3804

JOB |

Energies

Energy Value Units
SCF Done: -1061.77059763 Eh
Zero-point correction 0.304130 Eh
Thermal correction to Energy 0.326448 Eh
Thermal correction to Enthalpy 0.327392 Eh
Thermal correction to Gibbs Free Energy 0.248646 Eh
Sum of electronic and zero-point Energies -1061.466468 Eh
Sum of electronic and thermal Energies -1061.444150 Eh
Sum of electronic and thermal Enthalpies -1061.443206 Eh
Sum of electronic and thermal Free Energies -1061.521951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2885 2.4057 1.4411 4.3219

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3911 -130.7104 -120.9936 -43.2218 -3.5178 4.0458

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