GENERAL INFO

Title: 000265992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N3O3
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: -777.775835100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4398 2.1036 0.3831 4.0502

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8051 -105.8701 -95.7836 3.2563 3.4101 -1.4743

JOB |

Energies

Energy Value Units
SCF Done: -777.775836265 Eh
Zero-point correction 0.225458 Eh
Thermal correction to Energy 0.241215 Eh
Thermal correction to Enthalpy 0.242159 Eh
Thermal correction to Gibbs Free Energy 0.180002 Eh
Sum of electronic and zero-point Energies -777.550378 Eh
Sum of electronic and thermal Energies -777.534622 Eh
Sum of electronic and thermal Enthalpies -777.533678 Eh
Sum of electronic and thermal Free Energies -777.595834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4855 2.0430 -0.2857 4.0502

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1263 -105.7285 -95.7029 -3.6031 3.0300 0.7487

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