GENERAL INFO

Title: 000230979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N3O
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: -627.515070633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3249 4.6551 -2.0335 5.0903

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0745 -83.4854 -82.8868 -0.5863 5.6659 -1.3549

JOB |

Energies

Energy Value Units
SCF Done: -627.515090331 Eh
Zero-point correction 0.219715 Eh
Thermal correction to Energy 0.232597 Eh
Thermal correction to Enthalpy 0.233541 Eh
Thermal correction to Gibbs Free Energy 0.180595 Eh
Sum of electronic and zero-point Energies -627.295375 Eh
Sum of electronic and thermal Energies -627.282493 Eh
Sum of electronic and thermal Enthalpies -627.281549 Eh
Sum of electronic and thermal Free Energies -627.334495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1363 -4.8419 -1.5646 5.0903

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8560 -84.0653 -83.6974 -1.7643 -4.4194 1.2421

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