GENERAL INFO

Title: 000274859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N6O3
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: -1172.03504090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9404 0.2991 4.5402 10.0316

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8151 -132.5821 -160.0733 -2.5215 -36.2545 5.2243

JOB |

Energies

Energy Value Units
SCF Done: -1172.03497357 Eh
Zero-point correction 0.311530 Eh
Thermal correction to Energy 0.333672 Eh
Thermal correction to Enthalpy 0.334616 Eh
Thermal correction to Gibbs Free Energy 0.257797 Eh
Sum of electronic and zero-point Energies -1171.723443 Eh
Sum of electronic and thermal Energies -1171.701302 Eh
Sum of electronic and thermal Enthalpies -1171.700358 Eh
Sum of electronic and thermal Free Energies -1171.777176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6126 4.3892 -2.6811 10.0315

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2675 -152.2707 -134.0939 -31.0718 24.0007 7.1260

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