GENERAL INFO

Title: 000154591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 5
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: -698.620385089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8514 -3.1657 -0.0009 6.6529

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4711 -91.5495 -96.5311 7.0965 0.0061 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -698.620384969 Eh
Zero-point correction 0.207977 Eh
Thermal correction to Energy 0.221258 Eh
Thermal correction to Enthalpy 0.222203 Eh
Thermal correction to Gibbs Free Energy 0.168604 Eh
Sum of electronic and zero-point Energies -698.412408 Eh
Sum of electronic and thermal Energies -698.399127 Eh
Sum of electronic and thermal Enthalpies -698.398182 Eh
Sum of electronic and thermal Free Energies -698.451781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8063 3.2477 0.0009 6.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8397 -91.6764 -96.5310 -6.9225 -0.0048 -0.0001

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