GENERAL INFO

Title: 000275945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N6O3
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: -942.440362514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8785 -2.4085 -3.0170 3.9592

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7299 -114.6508 -119.4947 -4.0416 -9.8333 -4.1023

JOB |

Energies

Energy Value Units
SCF Done: -942.440328490 Eh
Zero-point correction 0.256194 Eh
Thermal correction to Energy 0.272699 Eh
Thermal correction to Enthalpy 0.273643 Eh
Thermal correction to Gibbs Free Energy 0.211615 Eh
Sum of electronic and zero-point Energies -942.184135 Eh
Sum of electronic and thermal Energies -942.167630 Eh
Sum of electronic and thermal Enthalpies -942.166685 Eh
Sum of electronic and thermal Free Energies -942.228713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8392 -3.8689 0.0583 3.9593

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1636 -121.9560 -112.5731 -9.1052 -1.9366 -1.7219

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