GENERAL INFO

Title: 000080815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -626.324962653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2127 -2.5271 -0.2120 2.5449

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8340 -86.1292 -85.4946 -2.3312 -0.0327 -0.2287

JOB |

Energies

Energy Value Units
SCF Done: -626.324960660 Eh
Zero-point correction 0.195327 Eh
Thermal correction to Energy 0.208097 Eh
Thermal correction to Enthalpy 0.209041 Eh
Thermal correction to Gibbs Free Energy 0.156282 Eh
Sum of electronic and zero-point Energies -626.129634 Eh
Sum of electronic and thermal Energies -626.116864 Eh
Sum of electronic and thermal Enthalpies -626.115920 Eh
Sum of electronic and thermal Free Energies -626.168678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2047 -2.5366 0.0133 2.5448

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8640 -85.9973 -85.4621 2.3735 0.0184 0.0620

Report data Creative Commons License
This HTML file Creative Commons License