GENERAL INFO

Title: 000233313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138830
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: -736.605122694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9467 2.4842 0.9998 6.5218

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6332 -98.0035 -95.7363 -0.2249 1.6075 -2.5402

JOB |

Energies

Energy Value Units
SCF Done: -736.605052773 Eh
Zero-point correction 0.214735 Eh
Thermal correction to Energy 0.228278 Eh
Thermal correction to Enthalpy 0.229222 Eh
Thermal correction to Gibbs Free Energy 0.171875 Eh
Sum of electronic and zero-point Energies -736.390318 Eh
Sum of electronic and thermal Energies -736.376775 Eh
Sum of electronic and thermal Enthalpies -736.375831 Eh
Sum of electronic and thermal Free Energies -736.433178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1868 2.0105 -0.4667 6.5220

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0502 -99.8686 -94.1425 1.7517 1.7867 -0.1939

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