GENERAL INFO

Title: 000256691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162415
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: -1172.06309117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6048 -1.8881 3.0473 5.8357

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7171 -137.2233 -150.3057 6.2706 -13.9891 -0.1667

JOB |

Energies

Energy Value Units
SCF Done: -1172.06312056 Eh
Zero-point correction 0.312864 Eh
Thermal correction to Energy 0.334848 Eh
Thermal correction to Enthalpy 0.335792 Eh
Thermal correction to Gibbs Free Energy 0.259191 Eh
Sum of electronic and zero-point Energies -1171.750257 Eh
Sum of electronic and thermal Energies -1171.728272 Eh
Sum of electronic and thermal Enthalpies -1171.727328 Eh
Sum of electronic and thermal Free Energies -1171.803930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5079 3.5200 -1.1601 5.8359

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0793 -141.7656 -145.5327 -11.3822 6.6766 7.0243

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