GENERAL INFO

Title: 000118851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 3 O 2
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: -739.524012797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2422 -5.4962 0.0001 5.5015

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2286 -88.6731 -98.1044 -3.4231 -0.0005 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -739.524014115 Eh
Zero-point correction 0.205893 Eh
Thermal correction to Energy 0.219308 Eh
Thermal correction to Enthalpy 0.220252 Eh
Thermal correction to Gibbs Free Energy 0.164825 Eh
Sum of electronic and zero-point Energies -739.318121 Eh
Sum of electronic and thermal Energies -739.304706 Eh
Sum of electronic and thermal Enthalpies -739.303762 Eh
Sum of electronic and thermal Free Energies -739.359189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2320 5.4966 0.0001 5.5015

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2090 -89.1578 -98.1044 -3.3231 0.0005 -0.0001

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