GENERAL INFO

Title: 000064991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 5 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: -850.070652434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2330 -2.2795 -1.2711 13.4879

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9220 -86.1784 -101.6714 1.7867 -15.3246 0.4427

JOB |

Energies

Energy Value Units
SCF Done: -850.070635335 Eh
Zero-point correction 0.239458 Eh
Thermal correction to Energy 0.255774 Eh
Thermal correction to Enthalpy 0.256718 Eh
Thermal correction to Gibbs Free Energy 0.194497 Eh
Sum of electronic and zero-point Energies -849.831177 Eh
Sum of electronic and thermal Energies -849.814862 Eh
Sum of electronic and thermal Enthalpies -849.813917 Eh
Sum of electronic and thermal Free Energies -849.876138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2376 2.3765 1.0145 13.4875

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7866 -86.6929 -101.3963 1.2248 14.5529 -0.9338

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