GENERAL INFO

Title: 000225703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N4O
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: -797.017376534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 -3.0470 0.0021 3.0470

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1117 -88.3833 -116.2986 0.0077 0.0428 -0.0224

JOB |

Energies

Energy Value Units
SCF Done: -797.017376513 Eh
Zero-point correction 0.253123 Eh
Thermal correction to Energy 0.270108 Eh
Thermal correction to Enthalpy 0.271052 Eh
Thermal correction to Gibbs Free Energy 0.207756 Eh
Sum of electronic and zero-point Energies -796.764254 Eh
Sum of electronic and thermal Energies -796.747269 Eh
Sum of electronic and thermal Enthalpies -796.746325 Eh
Sum of electronic and thermal Free Energies -796.809621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 3.0470 0.0003 3.0470

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1118 -88.2743 -116.2985 0.0005 0.0885 -0.0004

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