GENERAL INFO

Title: 000100639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 5 O 2
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: -1041.61175618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0179 0.2454 0.0317 1.0475

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1335 -126.1304 -137.2985 9.7168 -0.8366 2.4175

JOB |

Energies

Energy Value Units
SCF Done: -1041.61174596 Eh
Zero-point correction 0.290756 Eh
Thermal correction to Energy 0.310966 Eh
Thermal correction to Enthalpy 0.311910 Eh
Thermal correction to Gibbs Free Energy 0.239176 Eh
Sum of electronic and zero-point Energies -1041.320990 Eh
Sum of electronic and thermal Energies -1041.300780 Eh
Sum of electronic and thermal Enthalpies -1041.299836 Eh
Sum of electronic and thermal Free Energies -1041.372570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0177 -0.2479 0.0195 1.0476

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6320 -125.9607 -137.4811 9.5395 1.1668 -1.9754

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