GENERAL INFO

Title: 000072565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 4
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: -644.561631776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3937 -1.5366 -0.0153 2.0745

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0409 -84.5984 -85.5759 -0.4762 0.0267 -0.1075

JOB |

Energies

Energy Value Units
SCF Done: -644.561632348 Eh
Zero-point correction 0.214797 Eh
Thermal correction to Energy 0.227600 Eh
Thermal correction to Enthalpy 0.228544 Eh
Thermal correction to Gibbs Free Energy 0.175618 Eh
Sum of electronic and zero-point Energies -644.346835 Eh
Sum of electronic and thermal Energies -644.334032 Eh
Sum of electronic and thermal Enthalpies -644.333088 Eh
Sum of electronic and thermal Free Energies -644.386014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3994 -1.5314 0.0132 2.0745

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8960 -84.5897 -85.5763 0.4396 -0.0075 0.1350

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