GENERAL INFO

Title: 000193828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 4 O 3
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: -755.818017490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0757 -3.9128 1.1376 4.5730

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2142 -85.2048 -85.0146 -1.6831 3.2055 -0.0710

JOB |

Energies

Energy Value Units
SCF Done: -755.818020618 Eh
Zero-point correction 0.209263 Eh
Thermal correction to Energy 0.224487 Eh
Thermal correction to Enthalpy 0.225431 Eh
Thermal correction to Gibbs Free Energy 0.167730 Eh
Sum of electronic and zero-point Energies -755.608757 Eh
Sum of electronic and thermal Energies -755.593533 Eh
Sum of electronic and thermal Enthalpies -755.592589 Eh
Sum of electronic and thermal Free Energies -755.650290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1334 -3.9087 -1.0402 4.5729

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3144 -85.2697 -84.8709 1.9311 3.1105 0.2292

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