GENERAL INFO

Title: 000255373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N3O2
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: -703.919855658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5544 3.2381 -1.1433 5.7040

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4784 -87.8415 -89.9532 0.3026 -0.8838 -1.7260

JOB |

Energies

Energy Value Units
SCF Done: -703.919855090 Eh
Zero-point correction 0.249735 Eh
Thermal correction to Energy 0.263213 Eh
Thermal correction to Enthalpy 0.264157 Eh
Thermal correction to Gibbs Free Energy 0.209180 Eh
Sum of electronic and zero-point Energies -703.670120 Eh
Sum of electronic and thermal Energies -703.656642 Eh
Sum of electronic and thermal Enthalpies -703.655698 Eh
Sum of electronic and thermal Free Energies -703.710675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5501 -3.2140 -1.2263 5.7041

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3716 -87.9554 -89.8927 0.6401 1.0747 1.7610

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