GENERAL INFO

Title: 000233316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138821
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: -644.520385747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3091 -4.0827 0.5158 5.2806

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6852 -80.3361 -85.9009 -9.5464 0.5456 5.2342

JOB |

Energies

Energy Value Units
SCF Done: -644.520400414 Eh
Zero-point correction 0.215768 Eh
Thermal correction to Energy 0.228780 Eh
Thermal correction to Enthalpy 0.229724 Eh
Thermal correction to Gibbs Free Energy 0.174075 Eh
Sum of electronic and zero-point Energies -644.304632 Eh
Sum of electronic and thermal Energies -644.291620 Eh
Sum of electronic and thermal Enthalpies -644.290676 Eh
Sum of electronic and thermal Free Energies -644.346325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2223 3.9452 -1.3910 5.2804

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1470 -79.2605 -87.7955 10.1865 -2.3004 2.6633

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