GENERAL INFO

Title: 000239627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21N7O2
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: -1192.59843805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8937 0.5927 0.7969 10.9388

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3115 -157.0015 -142.0638 -0.9191 -10.0104 1.0480

JOB |

Energies

Energy Value Units
SCF Done: -1192.59844694 Eh
Zero-point correction 0.372266 Eh
Thermal correction to Energy 0.398024 Eh
Thermal correction to Enthalpy 0.398969 Eh
Thermal correction to Gibbs Free Energy 0.315006 Eh
Sum of electronic and zero-point Energies -1192.226181 Eh
Sum of electronic and thermal Energies -1192.200422 Eh
Sum of electronic and thermal Enthalpies -1192.199478 Eh
Sum of electronic and thermal Free Energies -1192.283441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8074 -1.6917 0.0122 10.9390

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7466 -143.8923 -157.0095 -10.3850 -0.3773 0.2023

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