GENERAL INFO

Title: 000035679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -475.302067153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4385 -0.0038 1.7374 5.7092

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6812 -50.6387 -63.6998 -0.0177 2.1909 0.0123

JOB |

Energies

Energy Value Units
SCF Done: -475.302067740 Eh
Zero-point correction 0.196576 Eh
Thermal correction to Energy 0.207483 Eh
Thermal correction to Enthalpy 0.208427 Eh
Thermal correction to Gibbs Free Energy 0.159678 Eh
Sum of electronic and zero-point Energies -475.105492 Eh
Sum of electronic and thermal Energies -475.094585 Eh
Sum of electronic and thermal Enthalpies -475.093641 Eh
Sum of electronic and thermal Free Energies -475.142390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4350 0.0001 1.7482 5.7092

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6002 -50.6387 -63.7653 -0.0003 2.4561 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License