GENERAL INFO

Title: 000199067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119025
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: -828.957717380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3557 4.2530 -3.4275 5.4738

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7765 -105.9101 -104.4268 -6.1052 9.1880 8.4301

JOB |

Energies

Energy Value Units
SCF Done: -828.957691351 Eh
Zero-point correction 0.225012 Eh
Thermal correction to Energy 0.241647 Eh
Thermal correction to Enthalpy 0.242591 Eh
Thermal correction to Gibbs Free Energy 0.178673 Eh
Sum of electronic and zero-point Energies -828.732679 Eh
Sum of electronic and thermal Energies -828.716044 Eh
Sum of electronic and thermal Enthalpies -828.715100 Eh
Sum of electronic and thermal Free Energies -828.779019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4208 5.0897 1.9705 5.4740

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9045 -110.8610 -99.5520 8.7421 6.6757 -6.2426

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