GENERAL INFO

Title: 000097873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 5 O 2
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: -851.309527442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7859 -0.4519 5.4348 7.2557

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1801 -102.6164 -103.0077 1.3681 14.4447 5.6715

JOB |

Energies

Energy Value Units
SCF Done: -851.309522100 Eh
Zero-point correction 0.261109 Eh
Thermal correction to Energy 0.278308 Eh
Thermal correction to Enthalpy 0.279253 Eh
Thermal correction to Gibbs Free Energy 0.214452 Eh
Sum of electronic and zero-point Energies -851.048413 Eh
Sum of electronic and thermal Energies -851.031214 Eh
Sum of electronic and thermal Enthalpies -851.030269 Eh
Sum of electronic and thermal Free Energies -851.095070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9347 3.7956 3.7267 7.2557

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7734 -105.2166 -101.1781 -9.2595 -14.4984 0.7456

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