GENERAL INFO

Title: 000221102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N5O
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: -773.723884449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6469 3.2457 -0.3525 3.3282

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7975 -93.3025 -97.4346 12.3272 -4.9311 0.2071

JOB |

Energies

Energy Value Units
SCF Done: -773.723876740 Eh
Zero-point correction 0.213869 Eh
Thermal correction to Energy 0.228317 Eh
Thermal correction to Enthalpy 0.229261 Eh
Thermal correction to Gibbs Free Energy 0.169168 Eh
Sum of electronic and zero-point Energies -773.510007 Eh
Sum of electronic and thermal Energies -773.495560 Eh
Sum of electronic and thermal Enthalpies -773.494616 Eh
Sum of electronic and thermal Free Energies -773.554709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8430 -3.1496 0.6683 3.3283

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4466 -95.6210 -96.7865 12.4409 1.3530 -1.0216

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