GENERAL INFO

Title: 000095965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 3
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: -472.637167745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7410 2.1005 0.0421 3.4535

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4792 -67.9569 -65.1458 -4.4427 -0.1145 -0.0039

JOB |

Energies

Energy Value Units
SCF Done: -472.637180708 Eh
Zero-point correction 0.134587 Eh
Thermal correction to Energy 0.143265 Eh
Thermal correction to Enthalpy 0.144209 Eh
Thermal correction to Gibbs Free Energy 0.099960 Eh
Sum of electronic and zero-point Energies -472.502594 Eh
Sum of electronic and thermal Energies -472.493916 Eh
Sum of electronic and thermal Enthalpies -472.492971 Eh
Sum of electronic and thermal Free Energies -472.537221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6816 -2.1759 0.0390 3.4535

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9359 -68.3250 -65.1458 -3.9355 0.1181 -0.0014

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