GENERAL INFO

Title: 000210707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N3O3
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: -817.047209664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2389 2.5722 -3.6647 5.5260

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9812 -99.0004 -100.9088 0.2075 -11.8183 -2.0181

JOB |

Energies

Energy Value Units
SCF Done: -817.047194628 Eh
Zero-point correction 0.256142 Eh
Thermal correction to Energy 0.272514 Eh
Thermal correction to Enthalpy 0.273458 Eh
Thermal correction to Gibbs Free Energy 0.210929 Eh
Sum of electronic and zero-point Energies -816.791053 Eh
Sum of electronic and thermal Energies -816.774681 Eh
Sum of electronic and thermal Enthalpies -816.773737 Eh
Sum of electronic and thermal Free Energies -816.836265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2591 2.3447 3.7971 5.5261

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1418 -102.2722 -98.4170 9.5686 4.5479 0.7696

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