GENERAL INFO

Title: 000278808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N4
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: -681.414592552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6128 0.1861 0.0211 3.6177

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1430 -74.2123 -99.5979 -2.1887 -0.0354 -0.4326

JOB |

Energies

Energy Value Units
SCF Done: -681.414593277 Eh
Zero-point correction 0.200725 Eh
Thermal correction to Energy 0.212568 Eh
Thermal correction to Enthalpy 0.213512 Eh
Thermal correction to Gibbs Free Energy 0.162425 Eh
Sum of electronic and zero-point Energies -681.213869 Eh
Sum of electronic and thermal Energies -681.202026 Eh
Sum of electronic and thermal Enthalpies -681.201081 Eh
Sum of electronic and thermal Free Energies -681.252168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6125 -0.1934 -0.0096 3.6177

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3384 -74.1884 -99.6064 2.1972 -0.0196 -0.0075

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