GENERAL INFO

Title: 000267683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N4O
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: -874.313391878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0947 -5.6740 -2.1796 6.1760

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0162 -114.5615 -113.8854 -7.6961 -0.0532 0.6125

JOB |

Energies

Energy Value Units
SCF Done: -874.313400586 Eh
Zero-point correction 0.286099 Eh
Thermal correction to Energy 0.304357 Eh
Thermal correction to Enthalpy 0.305302 Eh
Thermal correction to Gibbs Free Energy 0.238621 Eh
Sum of electronic and zero-point Energies -874.027301 Eh
Sum of electronic and thermal Energies -874.009043 Eh
Sum of electronic and thermal Enthalpies -874.008099 Eh
Sum of electronic and thermal Free Energies -874.074779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0163 5.9935 1.0877 6.1756

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8133 -114.4438 -114.2615 7.9799 -1.3854 1.0076

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