GENERAL INFO

Title: 000051109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32508
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: -817.019965128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9644 -2.6251 -1.1440 3.0216

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0583 -97.6177 -101.8878 -0.4058 -3.5616 -11.4728

JOB |

Energies

Energy Value Units
SCF Done: -817.019991743 Eh
Zero-point correction 0.254053 Eh
Thermal correction to Energy 0.271288 Eh
Thermal correction to Enthalpy 0.272232 Eh
Thermal correction to Gibbs Free Energy 0.204515 Eh
Sum of electronic and zero-point Energies -816.765938 Eh
Sum of electronic and thermal Energies -816.748704 Eh
Sum of electronic and thermal Enthalpies -816.747760 Eh
Sum of electronic and thermal Free Energies -816.815476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0493 1.8889 1.1691 3.0223

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0008 -99.2035 -101.9713 1.2489 8.4317 -8.5762

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