GENERAL INFO

Title: 000221107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N5O
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: -773.738748948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2877 1.7227 -0.5992 2.2327

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2769 -97.7322 -97.3806 -8.3448 -1.5830 -1.9494

JOB |

Energies

Energy Value Units
SCF Done: -773.738730351 Eh
Zero-point correction 0.213795 Eh
Thermal correction to Energy 0.227385 Eh
Thermal correction to Enthalpy 0.228329 Eh
Thermal correction to Gibbs Free Energy 0.169998 Eh
Sum of electronic and zero-point Energies -773.524935 Eh
Sum of electronic and thermal Energies -773.511346 Eh
Sum of electronic and thermal Enthalpies -773.510401 Eh
Sum of electronic and thermal Free Energies -773.568733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4022 -1.3675 1.0715 2.2326

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3429 -99.8454 -96.2339 7.0712 -0.4728 -1.0855

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