GENERAL INFO

Title: 000062389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -736.664460549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4771 -4.8210 -3.5479 8.1135

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1136 -89.6133 -96.1757 -7.6689 -9.7327 1.3146

JOB |

Energies

Energy Value Units
SCF Done: -736.664505985 Eh
Zero-point correction 0.216493 Eh
Thermal correction to Energy 0.229850 Eh
Thermal correction to Enthalpy 0.230794 Eh
Thermal correction to Gibbs Free Energy 0.173804 Eh
Sum of electronic and zero-point Energies -736.448013 Eh
Sum of electronic and thermal Energies -736.434656 Eh
Sum of electronic and thermal Enthalpies -736.433711 Eh
Sum of electronic and thermal Free Energies -736.490702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4859 -5.2844 -2.7946 8.1136

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4186 -90.5736 -94.2903 -10.0354 -6.8941 1.7849

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