GENERAL INFO

Title: 000022850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 5
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: -737.854349278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2046 -0.7599 1.7431 1.9126

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6764 -104.8288 -86.0062 -0.3667 0.6211 -10.4990

JOB |

Energies

Energy Value Units
SCF Done: -737.854359834 Eh
Zero-point correction 0.236339 Eh
Thermal correction to Energy 0.251887 Eh
Thermal correction to Enthalpy 0.252831 Eh
Thermal correction to Gibbs Free Energy 0.193367 Eh
Sum of electronic and zero-point Energies -737.618020 Eh
Sum of electronic and thermal Energies -737.602473 Eh
Sum of electronic and thermal Enthalpies -737.601528 Eh
Sum of electronic and thermal Free Energies -737.660992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2105 1.9008 0.0098 1.9124

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6848 -81.2960 -109.5169 -0.8825 0.0249 -0.0078

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