GENERAL INFO

Title: 000265530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166544
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: -703.862210619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1176 -0.1766 0.6416 9.1419

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4152 -87.7118 -86.9245 4.0573 0.4961 -0.3530

JOB |

Energies

Energy Value Units
SCF Done: -703.862199009 Eh
Zero-point correction 0.247771 Eh
Thermal correction to Energy 0.261130 Eh
Thermal correction to Enthalpy 0.262074 Eh
Thermal correction to Gibbs Free Energy 0.207042 Eh
Sum of electronic and zero-point Energies -703.614428 Eh
Sum of electronic and thermal Energies -703.601069 Eh
Sum of electronic and thermal Enthalpies -703.600125 Eh
Sum of electronic and thermal Free Energies -703.655157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0787 -0.2276 -1.0479 9.1418

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3496 -88.1411 -87.1185 -5.6014 -2.2552 -0.6636

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