GENERAL INFO

Title: 000244333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N4
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: -644.545615071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9078 4.1002 0.3841 4.2171

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6161 -75.6795 -94.7550 13.4450 0.6722 0.9967

JOB |

Energies

Energy Value Units
SCF Done: -644.545633820 Eh
Zero-point correction 0.215053 Eh
Thermal correction to Energy 0.227577 Eh
Thermal correction to Enthalpy 0.228521 Eh
Thermal correction to Gibbs Free Energy 0.175715 Eh
Sum of electronic and zero-point Energies -644.330581 Eh
Sum of electronic and thermal Energies -644.318057 Eh
Sum of electronic and thermal Enthalpies -644.317113 Eh
Sum of electronic and thermal Free Energies -644.369919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0264 -4.0900 0.0388 4.2170

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8167 -76.4677 -94.7848 13.2776 -0.0545 0.0061

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