GENERAL INFO

Title: 000234151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N5
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: -699.773051224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0971 3.1801 3.4243 6.2148

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5013 -88.5220 -89.0490 4.7135 5.9022 2.6952

JOB |

Energies

Energy Value Units
SCF Done: -699.773061682 Eh
Zero-point correction 0.232323 Eh
Thermal correction to Energy 0.246229 Eh
Thermal correction to Enthalpy 0.247173 Eh
Thermal correction to Gibbs Free Energy 0.190213 Eh
Sum of electronic and zero-point Energies -699.540739 Eh
Sum of electronic and thermal Energies -699.526833 Eh
Sum of electronic and thermal Enthalpies -699.525889 Eh
Sum of electronic and thermal Free Energies -699.582849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7308 4.8369 -1.1487 6.2156

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9138 -87.2576 -92.0552 -7.9881 2.4817 0.9920

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