GENERAL INFO

Title: 000253677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158174
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: -777.848465917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2849 -2.3749 3.3042 7.4872

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6901 -100.4064 -96.2941 3.1299 -11.9930 6.7240

JOB |

Energies

Energy Value Units
SCF Done: -777.848475664 Eh
Zero-point correction 0.224221 Eh
Thermal correction to Energy 0.240060 Eh
Thermal correction to Enthalpy 0.241004 Eh
Thermal correction to Gibbs Free Energy 0.178991 Eh
Sum of electronic and zero-point Energies -777.624255 Eh
Sum of electronic and thermal Energies -777.608416 Eh
Sum of electronic and thermal Enthalpies -777.607472 Eh
Sum of electronic and thermal Free Energies -777.669484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6556 2.5864 2.2519 7.4871

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1860 -103.6723 -91.8270 10.5129 9.3581 -2.4272

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