GENERAL INFO

Title: 000265017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166946
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: -701.505503341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0946 1.4462 -0.0338 1.8140

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5367 -77.0443 -90.2322 -7.2943 0.2935 -0.3773

JOB |

Energies

Energy Value Units
SCF Done: -701.505543827 Eh
Zero-point correction 0.200558 Eh
Thermal correction to Energy 0.214807 Eh
Thermal correction to Enthalpy 0.215751 Eh
Thermal correction to Gibbs Free Energy 0.159955 Eh
Sum of electronic and zero-point Energies -701.304986 Eh
Sum of electronic and thermal Energies -701.290737 Eh
Sum of electronic and thermal Enthalpies -701.289793 Eh
Sum of electronic and thermal Free Energies -701.345589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9933 1.5177 0.0103 1.8139

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2765 -76.0032 -90.2447 -7.5400 0.0599 -0.0097

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