GENERAL INFO

Title: 000265448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166620
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: -874.238656539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5343 2.2121 -0.6102 5.9912

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6745 -117.9617 -121.8359 -3.3655 -8.4274 -1.9580

JOB |

Energies

Energy Value Units
SCF Done: -874.238637883 Eh
Zero-point correction 0.284428 Eh
Thermal correction to Energy 0.303160 Eh
Thermal correction to Enthalpy 0.304104 Eh
Thermal correction to Gibbs Free Energy 0.235052 Eh
Sum of electronic and zero-point Energies -873.954210 Eh
Sum of electronic and thermal Energies -873.935478 Eh
Sum of electronic and thermal Enthalpies -873.934534 Eh
Sum of electronic and thermal Free Energies -874.003586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4539 -2.1968 -1.1518 5.9914

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2390 -117.8208 -122.9421 -3.0310 7.2289 1.2376

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