GENERAL INFO

Title: 000271318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20N6O2
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: -1289.52498489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5388 2.8111 -2.5000 3.8003

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5739 -159.7507 -152.7877 -3.0312 2.5014 -2.1854

JOB |

Energies

Energy Value Units
SCF Done: -1289.52498679 Eh
Zero-point correction 0.380169 Eh
Thermal correction to Energy 0.405888 Eh
Thermal correction to Enthalpy 0.406832 Eh
Thermal correction to Gibbs Free Energy 0.318577 Eh
Sum of electronic and zero-point Energies -1289.144818 Eh
Sum of electronic and thermal Energies -1289.119099 Eh
Sum of electronic and thermal Enthalpies -1289.118155 Eh
Sum of electronic and thermal Free Energies -1289.206410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5241 2.7280 -2.5936 3.8004

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3494 -159.9208 -153.1661 -2.5764 2.2665 -1.7021

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