GENERAL INFO

Title: 000266446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165881
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: -942.489894736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8479 1.7961 0.8414 3.4705

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7730 -106.4335 -108.1256 3.8126 3.3774 -5.3561

JOB |

Energies

Energy Value Units
SCF Done: -942.489930608 Eh
Zero-point correction 0.256839 Eh
Thermal correction to Energy 0.274140 Eh
Thermal correction to Enthalpy 0.275084 Eh
Thermal correction to Gibbs Free Energy 0.211520 Eh
Sum of electronic and zero-point Energies -942.233091 Eh
Sum of electronic and thermal Energies -942.215791 Eh
Sum of electronic and thermal Enthalpies -942.214847 Eh
Sum of electronic and thermal Free Energies -942.278410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6422 -2.0287 -0.9737 3.4706

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9076 -105.8311 -107.4354 -6.1900 -5.5508 -4.5825

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