GENERAL INFO

Title: 000250372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18N6O2
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: -1288.36898103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0948 4.4413 -1.6458 5.6579

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5192 -178.8693 -163.9113 7.7003 -0.6554 -17.9675

JOB |

Energies

Energy Value Units
SCF Done: -1288.36916840 Eh
Zero-point correction 0.360169 Eh
Thermal correction to Energy 0.383831 Eh
Thermal correction to Enthalpy 0.384775 Eh
Thermal correction to Gibbs Free Energy 0.304178 Eh
Sum of electronic and zero-point Energies -1288.008999 Eh
Sum of electronic and thermal Energies -1287.985337 Eh
Sum of electronic and thermal Enthalpies -1287.984393 Eh
Sum of electronic and thermal Free Energies -1288.064990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9101 -2.7053 0.7650 5.6580

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9039 -156.7314 -172.2237 -16.7172 -11.3821 -15.6406

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