GENERAL INFO

Title: 000298115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188660
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: -628.725385986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9522 -0.6288 0.0368 1.1417

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4916 -79.6964 -85.5061 -3.9036 1.6639 -5.5425

JOB |

Energies

Energy Value Units
SCF Done: -628.725378750 Eh
Zero-point correction 0.241161 Eh
Thermal correction to Energy 0.255440 Eh
Thermal correction to Enthalpy 0.256384 Eh
Thermal correction to Gibbs Free Energy 0.199393 Eh
Sum of electronic and zero-point Energies -628.484218 Eh
Sum of electronic and thermal Energies -628.469939 Eh
Sum of electronic and thermal Enthalpies -628.468995 Eh
Sum of electronic and thermal Free Energies -628.525986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9401 -0.6101 -0.2152 1.1412

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9160 -76.7175 -88.7394 -4.0340 -0.7360 -0.8974

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