GENERAL INFO

Title: 000254654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N4
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: -606.435932081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9971 0.1454 -1.8509 4.4073

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4351 -90.8814 -69.7176 -0.4257 9.9292 -1.6431

JOB |

Energies

Energy Value Units
SCF Done: -606.435939647 Eh
Zero-point correction 0.207068 Eh
Thermal correction to Energy 0.220741 Eh
Thermal correction to Enthalpy 0.221686 Eh
Thermal correction to Gibbs Free Energy 0.165584 Eh
Sum of electronic and zero-point Energies -606.228872 Eh
Sum of electronic and thermal Energies -606.215198 Eh
Sum of electronic and thermal Enthalpies -606.214254 Eh
Sum of electronic and thermal Free Energies -606.270355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0648 1.7019 0.0704 4.4073

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3847 -70.2434 -90.9804 -8.3907 -0.8123 -0.5369

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