GENERAL INFO

Title: 000126576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 5 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: -887.176014799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0825 8.5023 -1.2440 11.1355

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1784 -95.8427 -110.2869 -35.6449 -2.3177 1.3812

JOB |

Energies

Energy Value Units
SCF Done: -887.175971432 Eh
Zero-point correction 0.238078 Eh
Thermal correction to Energy 0.254020 Eh
Thermal correction to Enthalpy 0.254964 Eh
Thermal correction to Gibbs Free Energy 0.192266 Eh
Sum of electronic and zero-point Energies -886.937893 Eh
Sum of electronic and thermal Energies -886.921951 Eh
Sum of electronic and thermal Enthalpies -886.921007 Eh
Sum of electronic and thermal Free Energies -886.983706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8156 8.8062 0.0158 11.1357

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2185 -99.8010 -109.4517 37.8549 -7.5368 -3.4212

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