GENERAL INFO

Title: 000278511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19N7O
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: -1116.27111495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5226 1.3468 0.2967 3.7829

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5808 -128.8742 -144.8462 -20.9118 -9.0649 -5.9316

JOB |

Energies

Energy Value Units
SCF Done: -1116.27108445 Eh
Zero-point correction 0.346280 Eh
Thermal correction to Energy 0.369356 Eh
Thermal correction to Enthalpy 0.370300 Eh
Thermal correction to Gibbs Free Energy 0.291953 Eh
Sum of electronic and zero-point Energies -1115.924804 Eh
Sum of electronic and thermal Energies -1115.901728 Eh
Sum of electronic and thermal Enthalpies -1115.900784 Eh
Sum of electronic and thermal Free Energies -1115.979132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5304 -1.3424 -0.2118 3.7829

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2070 -128.3010 -144.1548 20.1383 10.0607 -0.2752

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