GENERAL INFO

Title: 000240906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N3O2
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: -702.686656407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6367 2.9002 -0.2838 3.3422

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3799 -74.3302 -87.9052 3.6168 7.4158 -1.4502

JOB |

Energies

Energy Value Units
SCF Done: -702.686665921 Eh
Zero-point correction 0.222492 Eh
Thermal correction to Energy 0.237625 Eh
Thermal correction to Enthalpy 0.238569 Eh
Thermal correction to Gibbs Free Energy 0.178332 Eh
Sum of electronic and zero-point Energies -702.464174 Eh
Sum of electronic and thermal Energies -702.449041 Eh
Sum of electronic and thermal Enthalpies -702.448097 Eh
Sum of electronic and thermal Free Energies -702.508334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0435 2.6342 0.2381 3.3424

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9977 -73.6253 -88.6313 -2.3302 7.1252 0.7149

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