GENERAL INFO

Title: 000255551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N3O2
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: -739.586607001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5554 -2.4440 -0.5042 4.3438

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9404 -88.6746 -96.6852 -2.5384 -0.0062 -1.9589

JOB |

Energies

Energy Value Units
SCF Done: -739.586616178 Eh
Zero-point correction 0.208191 Eh
Thermal correction to Energy 0.221321 Eh
Thermal correction to Enthalpy 0.222265 Eh
Thermal correction to Gibbs Free Energy 0.167550 Eh
Sum of electronic and zero-point Energies -739.378425 Eh
Sum of electronic and thermal Energies -739.365295 Eh
Sum of electronic and thermal Enthalpies -739.364351 Eh
Sum of electronic and thermal Free Energies -739.419066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6442 2.2651 -0.6758 4.3437

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3324 -88.8414 -96.8396 -3.3894 -0.1645 1.6103

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