GENERAL INFO

Title: 000118946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -548.057450303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 2.9542 0.0011 2.9542

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2629 -57.6576 -66.4127 -0.0006 -0.0007 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -548.057450304 Eh
Zero-point correction 0.154790 Eh
Thermal correction to Energy 0.165833 Eh
Thermal correction to Enthalpy 0.166778 Eh
Thermal correction to Gibbs Free Energy 0.118295 Eh
Sum of electronic and zero-point Energies -547.902660 Eh
Sum of electronic and thermal Energies -547.891617 Eh
Sum of electronic and thermal Enthalpies -547.890673 Eh
Sum of electronic and thermal Free Energies -547.939155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.9542 -0.0011 2.9542

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2630 -57.8894 -66.4127 0.0001 -0.0007 -0.0034

Report data Creative Commons License
This HTML file Creative Commons License