GENERAL INFO

Title: 000231639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N3
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: -435.835074048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9927 0.3092 -0.0664 1.0419

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9282 -58.7074 -60.1745 -4.7160 -0.4612 0.1013

JOB |

Energies

Energy Value Units
SCF Done: -435.835075585 Eh
Zero-point correction 0.154828 Eh
Thermal correction to Energy 0.163001 Eh
Thermal correction to Enthalpy 0.163945 Eh
Thermal correction to Gibbs Free Energy 0.122087 Eh
Sum of electronic and zero-point Energies -435.680248 Eh
Sum of electronic and thermal Energies -435.672075 Eh
Sum of electronic and thermal Enthalpies -435.671130 Eh
Sum of electronic and thermal Free Energies -435.712989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9887 -0.3211 0.0698 1.0419

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8537 -58.8328 -60.1713 4.5999 0.5034 0.1097

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