GENERAL INFO

Title: 000201544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119487
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: -547.968510387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6102 4.5713 0.1173 8.0377

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6176 -63.1855 -63.5499 -2.3602 -0.4928 -0.2761

JOB |

Energies

Energy Value Units
SCF Done: -547.968513441 Eh
Zero-point correction 0.152025 Eh
Thermal correction to Energy 0.162924 Eh
Thermal correction to Enthalpy 0.163868 Eh
Thermal correction to Gibbs Free Energy 0.113941 Eh
Sum of electronic and zero-point Energies -547.816489 Eh
Sum of electronic and thermal Energies -547.805589 Eh
Sum of electronic and thermal Enthalpies -547.804645 Eh
Sum of electronic and thermal Free Energies -547.854573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6224 4.5549 0.0053 8.0376

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8832 -63.5297 -63.5333 -2.6855 -0.0140 0.0185

Report data Creative Commons License
This HTML file Creative Commons License