GENERAL INFO

Title: 000223816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N3O2
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: -701.441872461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8361 -2.4475 -0.5377 3.1066

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7186 -85.4952 -88.4869 -0.8992 0.0684 -4.0678

JOB |

Energies

Energy Value Units
SCF Done: -701.441884275 Eh
Zero-point correction 0.199998 Eh
Thermal correction to Energy 0.213764 Eh
Thermal correction to Enthalpy 0.214708 Eh
Thermal correction to Gibbs Free Energy 0.160169 Eh
Sum of electronic and zero-point Energies -701.241886 Eh
Sum of electronic and thermal Energies -701.228120 Eh
Sum of electronic and thermal Enthalpies -701.227176 Eh
Sum of electronic and thermal Free Energies -701.281715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7881 2.4964 -0.4707 3.1066

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1677 -85.5891 -88.3484 -0.9290 0.1262 4.1246

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