GENERAL INFO

Title: 000299082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N3O
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: -628.653187463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4628 -6.1971 -0.6902 6.2526

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1627 -79.6289 -85.7221 17.1536 1.5581 0.2327

JOB |

Energies

Energy Value Units
SCF Done: -628.653197121 Eh
Zero-point correction 0.239641 Eh
Thermal correction to Energy 0.253736 Eh
Thermal correction to Enthalpy 0.254680 Eh
Thermal correction to Gibbs Free Energy 0.197885 Eh
Sum of electronic and zero-point Energies -628.413556 Eh
Sum of electronic and thermal Energies -628.399461 Eh
Sum of electronic and thermal Enthalpies -628.398517 Eh
Sum of electronic and thermal Free Energies -628.455313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4346 6.1950 0.7257 6.2525

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0618 -80.3621 -85.9503 -16.9966 -1.0170 -1.1369

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