GENERAL INFO

Title: 000227520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N5
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: -736.665405568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3732 1.6359 1.5845 2.6594

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5211 -96.3800 -95.7919 9.0400 6.3089 1.7279

JOB |

Energies

Energy Value Units
SCF Done: -736.665408739 Eh
Zero-point correction 0.216668 Eh
Thermal correction to Energy 0.230078 Eh
Thermal correction to Enthalpy 0.231022 Eh
Thermal correction to Gibbs Free Energy 0.174428 Eh
Sum of electronic and zero-point Energies -736.448741 Eh
Sum of electronic and thermal Energies -736.435331 Eh
Sum of electronic and thermal Enthalpies -736.434387 Eh
Sum of electronic and thermal Free Energies -736.490981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3801 -1.6257 -1.5890 2.6594

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5769 -96.4215 -95.8774 -8.9554 -6.2078 1.6340

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