GENERAL INFO

Title: 000235217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20N8O4
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: -1549.21683081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9529 -4.4468 3.8362 8.3623

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0557 -180.7462 -194.1233 4.1649 -10.2166 -10.0381

JOB |

Energies

Energy Value Units
SCF Done: -1549.21686893 Eh
Zero-point correction 0.399448 Eh
Thermal correction to Energy 0.428317 Eh
Thermal correction to Enthalpy 0.429261 Eh
Thermal correction to Gibbs Free Energy 0.337961 Eh
Sum of electronic and zero-point Energies -1548.817421 Eh
Sum of electronic and thermal Energies -1548.788552 Eh
Sum of electronic and thermal Enthalpies -1548.787608 Eh
Sum of electronic and thermal Free Energies -1548.878908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5933 2.9459 -4.2162 8.3622

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5516 -183.6239 -192.3922 -5.8266 12.1745 -8.4363

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