GENERAL INFO

Title: 000248114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N7O2
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: -1153.35684186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9154 1.2281 1.5704 11.0960

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9361 -150.2418 -136.0224 -4.9562 -12.0353 3.9987

JOB |

Energies

Energy Value Units
SCF Done: -1153.35687219 Eh
Zero-point correction 0.344877 Eh
Thermal correction to Energy 0.369053 Eh
Thermal correction to Enthalpy 0.369997 Eh
Thermal correction to Gibbs Free Energy 0.288974 Eh
Sum of electronic and zero-point Energies -1153.011996 Eh
Sum of electronic and thermal Energies -1152.987819 Eh
Sum of electronic and thermal Enthalpies -1152.986875 Eh
Sum of electronic and thermal Free Energies -1153.067898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8273 -2.4261 0.0064 11.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6044 -136.4642 -150.9947 -12.7372 -0.1468 -0.1358

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