GENERAL INFO

Title: 000272226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N5
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: -737.890484447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4999 -2.2706 -0.0337 3.3773

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4450 -81.2725 -106.1649 0.7319 0.0696 0.3548

JOB |

Energies

Energy Value Units
SCF Done: -737.890484299 Eh
Zero-point correction 0.238939 Eh
Thermal correction to Energy 0.253239 Eh
Thermal correction to Enthalpy 0.254184 Eh
Thermal correction to Gibbs Free Energy 0.197871 Eh
Sum of electronic and zero-point Energies -737.651546 Eh
Sum of electronic and thermal Energies -737.637245 Eh
Sum of electronic and thermal Enthalpies -737.636301 Eh
Sum of electronic and thermal Free Energies -737.692614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5138 2.2554 -0.0063 3.3773

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7532 -81.3646 -106.1698 -0.5979 0.0019 -0.0694

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