GENERAL INFO

Title: 000125830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 3 O 3
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: -817.009605176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0719 4.4763 -0.2701 6.0573

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1449 -101.1132 -101.3460 2.9447 1.9166 -3.4248

JOB |

Energies

Energy Value Units
SCF Done: -817.009571440 Eh
Zero-point correction 0.251650 Eh
Thermal correction to Energy 0.269740 Eh
Thermal correction to Enthalpy 0.270684 Eh
Thermal correction to Gibbs Free Energy 0.202503 Eh
Sum of electronic and zero-point Energies -816.757921 Eh
Sum of electronic and thermal Energies -816.739831 Eh
Sum of electronic and thermal Enthalpies -816.738887 Eh
Sum of electronic and thermal Free Energies -816.807068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0318 4.4409 -0.8439 6.0572

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7266 -99.7928 -102.3557 -2.5064 4.5423 2.8424

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