GENERAL INFO

Title: 000218371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129538
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: -1346.51945053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4628 -6.7534 -0.5552 11.6387

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9765 -179.1486 -172.5099 22.0966 3.6961 7.3962

JOB |

Energies

Energy Value Units
SCF Done: -1346.51939059 Eh
Zero-point correction 0.365976 Eh
Thermal correction to Energy 0.392760 Eh
Thermal correction to Enthalpy 0.393704 Eh
Thermal correction to Gibbs Free Energy 0.305701 Eh
Sum of electronic and zero-point Energies -1346.153415 Eh
Sum of electronic and thermal Energies -1346.126631 Eh
Sum of electronic and thermal Enthalpies -1346.125687 Eh
Sum of electronic and thermal Free Energies -1346.213690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6720 -7.7590 0.2309 11.6387

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1487 -182.3903 -173.8223 18.1968 3.5537 7.5139

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