GENERAL INFO

Title: 000050570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 5 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: -773.703803184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4857 4.7030 -3.3567 6.2900

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8417 -100.0168 -103.3480 8.5844 -13.7288 -3.0405

JOB |

Energies

Energy Value Units
SCF Done: -773.703803312 Eh
Zero-point correction 0.210961 Eh
Thermal correction to Energy 0.226219 Eh
Thermal correction to Enthalpy 0.227163 Eh
Thermal correction to Gibbs Free Energy 0.165255 Eh
Sum of electronic and zero-point Energies -773.492842 Eh
Sum of electronic and thermal Energies -773.477584 Eh
Sum of electronic and thermal Enthalpies -773.476640 Eh
Sum of electronic and thermal Free Energies -773.538549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3970 -4.7744 -3.3202 6.2900

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7091 -100.4437 -104.4418 8.3078 13.0400 2.2219

Report data Creative Commons License
This HTML file Creative Commons License