GENERAL INFO

Title: 000280641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19N5O2
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: -1158.06984053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0360 0.3426 1.3976 1.4395

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1558 -146.6720 -137.9757 -10.9335 -22.1752 -0.7298

JOB |

Energies

Energy Value Units
SCF Done: -1158.06982753 Eh
Zero-point correction 0.348301 Eh
Thermal correction to Energy 0.372708 Eh
Thermal correction to Enthalpy 0.373652 Eh
Thermal correction to Gibbs Free Energy 0.292993 Eh
Sum of electronic and zero-point Energies -1157.721526 Eh
Sum of electronic and thermal Energies -1157.697120 Eh
Sum of electronic and thermal Enthalpies -1157.696175 Eh
Sum of electronic and thermal Free Energies -1157.776834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1922 -0.8400 -1.1535 1.4399

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4197 -140.5825 -149.4509 -10.3915 -19.0080 3.1858

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