GENERAL INFO

Title: 000253412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N7
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: -654.486721385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6919 4.7979 0.3341 4.8590

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7765 -95.5087 -79.0884 -4.7811 -0.5992 -1.6369

JOB |

Energies

Energy Value Units
SCF Done: -654.486683035 Eh
Zero-point correction 0.171762 Eh
Thermal correction to Energy 0.183731 Eh
Thermal correction to Enthalpy 0.184675 Eh
Thermal correction to Gibbs Free Energy 0.132217 Eh
Sum of electronic and zero-point Energies -654.314921 Eh
Sum of electronic and thermal Energies -654.302952 Eh
Sum of electronic and thermal Enthalpies -654.302008 Eh
Sum of electronic and thermal Free Energies -654.354466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9809 -4.7590 -0.0012 4.8590

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3542 -97.0126 -78.9424 6.2126 0.1526 -0.0588

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