GENERAL INFO

Title: 000050572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 6 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: -828.975784974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3480 -0.3077 0.3042 5.3655

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9799 -111.1854 -108.6446 3.2151 -0.1143 -1.3656

JOB |

Energies

Energy Value Units
SCF Done: -828.975761722 Eh
Zero-point correction 0.227900 Eh
Thermal correction to Energy 0.244388 Eh
Thermal correction to Enthalpy 0.245332 Eh
Thermal correction to Gibbs Free Energy 0.182004 Eh
Sum of electronic and zero-point Energies -828.747861 Eh
Sum of electronic and thermal Energies -828.731374 Eh
Sum of electronic and thermal Enthalpies -828.730430 Eh
Sum of electronic and thermal Free Energies -828.793758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2881 -0.3935 0.8210 5.3659

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3253 -111.6362 -108.0768 0.4939 3.5141 -1.2229

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