GENERAL INFO

Title: 000279332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21N7O
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: -1155.54369459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3186 4.2959 0.5660 6.1176

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7600 -140.5641 -153.3893 -9.9612 9.9261 -3.3805

JOB |

Energies

Energy Value Units
SCF Done: -1155.54362742 Eh
Zero-point correction 0.374827 Eh
Thermal correction to Energy 0.399387 Eh
Thermal correction to Enthalpy 0.400332 Eh
Thermal correction to Gibbs Free Energy 0.317513 Eh
Sum of electronic and zero-point Energies -1155.168801 Eh
Sum of electronic and thermal Energies -1155.144240 Eh
Sum of electronic and thermal Enthalpies -1155.143296 Eh
Sum of electronic and thermal Free Energies -1155.226114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3718 2.9351 -3.1150 6.1181

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6213 -142.8364 -151.5049 14.2632 0.9708 -5.3733

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