GENERAL INFO

Title: 000004756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4730
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: -698.601339659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8459 -0.2835 0.0922 2.8615

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6924 -77.7219 -100.3317 6.3583 1.1085 0.0091

JOB |

Energies

Energy Value Units
SCF Done: -698.601328165 Eh
Zero-point correction 0.208599 Eh
Thermal correction to Energy 0.222247 Eh
Thermal correction to Enthalpy 0.223191 Eh
Thermal correction to Gibbs Free Energy 0.167185 Eh
Sum of electronic and zero-point Energies -698.392729 Eh
Sum of electronic and thermal Energies -698.379081 Eh
Sum of electronic and thermal Enthalpies -698.378137 Eh
Sum of electronic and thermal Free Energies -698.434144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8560 0.1750 0.0067 2.8614

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4587 -77.2107 -100.3635 7.0284 -0.0159 0.0139

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