GENERAL INFO

Title: 000225405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N3O
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: -665.630717155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3999 -4.0408 -0.1429 4.0630

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3485 -88.5687 -91.6455 2.6435 -1.7099 -0.8460

JOB |

Energies

Energy Value Units
SCF Done: -665.630700139 Eh
Zero-point correction 0.225604 Eh
Thermal correction to Energy 0.239217 Eh
Thermal correction to Enthalpy 0.240161 Eh
Thermal correction to Gibbs Free Energy 0.186065 Eh
Sum of electronic and zero-point Energies -665.405096 Eh
Sum of electronic and thermal Energies -665.391484 Eh
Sum of electronic and thermal Enthalpies -665.390539 Eh
Sum of electronic and thermal Free Energies -665.444635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2890 4.0462 0.2280 4.0629

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5841 -88.7979 -91.6846 -2.7938 1.6916 -0.9175

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