GENERAL INFO

Title: 000247697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N3O3
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: -814.669132561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6889 -4.0975 -0.3419 5.5240

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6225 -98.3103 -103.9500 -21.5585 -2.1378 0.7543

JOB |

Energies

Energy Value Units
SCF Done: -814.669138759 Eh
Zero-point correction 0.208910 Eh
Thermal correction to Energy 0.224851 Eh
Thermal correction to Enthalpy 0.225795 Eh
Thermal correction to Gibbs Free Energy 0.163452 Eh
Sum of electronic and zero-point Energies -814.460229 Eh
Sum of electronic and thermal Energies -814.444288 Eh
Sum of electronic and thermal Enthalpies -814.443344 Eh
Sum of electronic and thermal Free Energies -814.505687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7994 4.0098 -0.0018 5.5239

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4005 -100.1130 -104.0371 -19.6308 0.0304 -0.0276

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