GENERAL INFO

Title: 000260822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159222
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: -703.891411989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5627 1.0388 1.8908 3.3498

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2529 -101.3682 -85.9449 2.1050 9.6973 -0.3352

JOB |

Energies

Energy Value Units
SCF Done: -703.891424723 Eh
Zero-point correction 0.248766 Eh
Thermal correction to Energy 0.262297 Eh
Thermal correction to Enthalpy 0.263241 Eh
Thermal correction to Gibbs Free Energy 0.207040 Eh
Sum of electronic and zero-point Energies -703.642659 Eh
Sum of electronic and thermal Energies -703.629127 Eh
Sum of electronic and thermal Enthalpies -703.628183 Eh
Sum of electronic and thermal Free Energies -703.684384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4780 -1.3709 -1.7895 3.3500

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2268 -100.8129 -86.0950 -5.3914 -9.4972 1.4382

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