GENERAL INFO

Title: 000241924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N5O
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: -774.980194480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6046 3.2626 0.1574 3.3219

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3213 -77.5534 -107.3399 -2.0230 -0.6314 1.7816

JOB |

Energies

Energy Value Units
SCF Done: -774.980201229 Eh
Zero-point correction 0.236138 Eh
Thermal correction to Energy 0.251802 Eh
Thermal correction to Enthalpy 0.252747 Eh
Thermal correction to Gibbs Free Energy 0.193077 Eh
Sum of electronic and zero-point Energies -774.744063 Eh
Sum of electronic and thermal Energies -774.728399 Eh
Sum of electronic and thermal Enthalpies -774.727455 Eh
Sum of electronic and thermal Free Energies -774.787125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6414 -3.2593 0.0314 3.3220

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3158 -77.3941 -107.4549 1.9893 -0.1636 0.0018

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