GENERAL INFO

Title: 000077597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 N 3 O 1
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: -476.417447515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2013 -0.2282 -1.7163 1.7431

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8718 -59.7900 -62.5444 -11.2457 2.6924 -0.4964

JOB |

Energies

Energy Value Units
SCF Done: -476.417435108 Eh
Zero-point correction 0.218681 Eh
Thermal correction to Energy 0.229794 Eh
Thermal correction to Enthalpy 0.230738 Eh
Thermal correction to Gibbs Free Energy 0.181892 Eh
Sum of electronic and zero-point Energies -476.198754 Eh
Sum of electronic and thermal Energies -476.187641 Eh
Sum of electronic and thermal Enthalpies -476.186697 Eh
Sum of electronic and thermal Free Energies -476.235543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2174 0.2930 1.7045 1.7431

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7213 -60.0132 -62.5196 11.1390 -3.0985 -0.6553

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