GENERAL INFO

Title: 000237313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21N5O
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: -1046.07997900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1169 2.5011 2.9905 5.6699

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8250 -141.3254 -141.0667 3.4233 13.2323 7.8940

JOB |

Energies

Energy Value Units
SCF Done: -1046.07993391 Eh
Zero-point correction 0.365017 Eh
Thermal correction to Energy 0.385787 Eh
Thermal correction to Enthalpy 0.386731 Eh
Thermal correction to Gibbs Free Energy 0.313397 Eh
Sum of electronic and zero-point Energies -1045.714917 Eh
Sum of electronic and thermal Energies -1045.694147 Eh
Sum of electronic and thermal Enthalpies -1045.693203 Eh
Sum of electronic and thermal Free Energies -1045.766537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1389 -3.7452 -0.9938 5.6696

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0656 -133.4368 -148.3321 -9.5380 -9.2132 2.8758

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