GENERAL INFO

Title: 000135686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68748
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: -550.407106915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1534 -0.7585 -0.5242 1.4766

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9228 -79.5089 -66.0470 -1.2873 4.2065 3.8057

JOB |

Energies

Energy Value Units
SCF Done: -550.407054798 Eh
Zero-point correction 0.197520 Eh
Thermal correction to Energy 0.210794 Eh
Thermal correction to Enthalpy 0.211738 Eh
Thermal correction to Gibbs Free Energy 0.155674 Eh
Sum of electronic and zero-point Energies -550.209535 Eh
Sum of electronic and thermal Energies -550.196261 Eh
Sum of electronic and thermal Enthalpies -550.195316 Eh
Sum of electronic and thermal Free Energies -550.251381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1474 -0.7404 0.5619 1.4766

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7368 -80.0219 -65.7387 1.1477 3.9429 -2.9519

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