GENERAL INFO

Title: 000218378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19N5O4
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: -1346.53800457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4746 -0.7055 -0.8879 2.7221

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7961 -164.4239 -167.8579 -20.8281 14.4869 -4.1092

JOB |

Energies

Energy Value Units
SCF Done: -1346.53797435 Eh
Zero-point correction 0.367393 Eh
Thermal correction to Energy 0.393694 Eh
Thermal correction to Enthalpy 0.394638 Eh
Thermal correction to Gibbs Free Energy 0.307834 Eh
Sum of electronic and zero-point Energies -1346.170581 Eh
Sum of electronic and thermal Energies -1346.144281 Eh
Sum of electronic and thermal Enthalpies -1346.143337 Eh
Sum of electronic and thermal Free Energies -1346.230140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4064 0.1259 -1.2674 2.7227

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7104 -162.4064 -170.2330 -24.2618 -1.0453 0.5648

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