GENERAL INFO

Title: 000215068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127614
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: -701.493228830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2433 1.8393 -1.2186 3.9226

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2075 -90.5162 -86.3375 7.0568 1.0481 1.4693

JOB |

Energies

Energy Value Units
SCF Done: -701.493227178 Eh
Zero-point correction 0.200285 Eh
Thermal correction to Energy 0.214194 Eh
Thermal correction to Enthalpy 0.215138 Eh
Thermal correction to Gibbs Free Energy 0.157807 Eh
Sum of electronic and zero-point Energies -701.292943 Eh
Sum of electronic and thermal Energies -701.279034 Eh
Sum of electronic and thermal Enthalpies -701.278089 Eh
Sum of electronic and thermal Free Energies -701.335420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2148 -1.9513 1.1154 3.9225

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4147 -90.6471 -86.1626 -6.8864 -1.4041 1.2582

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