GENERAL INFO

Title: 000216487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N5O4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1041.02402139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.5363 -0.8895 -0.1724 20.5563

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3792 -114.6581 -112.6635 22.0132 -5.5010 -2.7226

JOB |

Energies

Energy Value Units
SCF Done: -1041.02401691 Eh
Zero-point correction 0.310258 Eh
Thermal correction to Energy 0.330060 Eh
Thermal correction to Enthalpy 0.331004 Eh
Thermal correction to Gibbs Free Energy 0.259719 Eh
Sum of electronic and zero-point Energies -1040.713759 Eh
Sum of electronic and thermal Energies -1040.693957 Eh
Sum of electronic and thermal Enthalpies -1040.693013 Eh
Sum of electronic and thermal Free Energies -1040.764297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.8705 0.5690 -0.0401 19.8787

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7176 -114.4950 -113.1939 -21.2875 4.0556 -3.1737

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