GENERAL INFO

Title: 000223749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15N5O
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: -1004.45863169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0716 0.1214 -0.1108 3.0760

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7994 -125.5044 -132.2434 4.6882 -0.5418 3.8184

JOB |

Energies

Energy Value Units
SCF Done: -1004.45864974 Eh
Zero-point correction 0.292396 Eh
Thermal correction to Energy 0.311559 Eh
Thermal correction to Enthalpy 0.312504 Eh
Thermal correction to Gibbs Free Energy 0.240914 Eh
Sum of electronic and zero-point Energies -1004.166254 Eh
Sum of electronic and thermal Energies -1004.147090 Eh
Sum of electronic and thermal Enthalpies -1004.146146 Eh
Sum of electronic and thermal Free Energies -1004.217735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0623 -0.2240 0.1832 3.0759

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6637 -124.2689 -133.0442 -4.9120 1.6750 2.6734

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