GENERAL INFO

Title: 000221091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130760
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: -736.659044296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6714 -1.2574 0.0145 3.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5691 -105.8672 -94.6283 3.6955 0.0071 0.1458

JOB |

Energies

Energy Value Units
SCF Done: -736.659046795 Eh
Zero-point correction 0.216637 Eh
Thermal correction to Energy 0.229142 Eh
Thermal correction to Enthalpy 0.230086 Eh
Thermal correction to Gibbs Free Energy 0.176212 Eh
Sum of electronic and zero-point Energies -736.442410 Eh
Sum of electronic and thermal Energies -736.429905 Eh
Sum of electronic and thermal Enthalpies -736.428960 Eh
Sum of electronic and thermal Free Energies -736.482835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6681 1.2670 -0.0194 3.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7076 -105.8654 -94.6283 3.6828 -0.0966 0.1482

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