GENERAL INFO

Title: 000160464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 N 3 O 2
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: -550.461695946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4524 0.9411 0.0483 3.5787

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6107 -61.1253 -70.7656 2.3326 -7.1403 6.5203

JOB |

Energies

Energy Value Units
SCF Done: -550.461691371 Eh
Zero-point correction 0.198882 Eh
Thermal correction to Energy 0.212041 Eh
Thermal correction to Enthalpy 0.212985 Eh
Thermal correction to Gibbs Free Energy 0.156869 Eh
Sum of electronic and zero-point Energies -550.262810 Eh
Sum of electronic and thermal Energies -550.249651 Eh
Sum of electronic and thermal Enthalpies -550.248706 Eh
Sum of electronic and thermal Free Energies -550.304822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4525 0.9362 -0.1075 3.5788

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7317 -59.3641 -72.5903 1.2654 -7.3024 4.6522

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