GENERAL INFO

Title: 000154773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -543.925072678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7063 -2.8177 -0.1678 2.9097

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5989 -65.9677 -69.8855 5.5058 0.2584 0.4454

JOB |

Energies

Energy Value Units
SCF Done: -543.925071649 Eh
Zero-point correction 0.140814 Eh
Thermal correction to Energy 0.150734 Eh
Thermal correction to Enthalpy 0.151678 Eh
Thermal correction to Gibbs Free Energy 0.105263 Eh
Sum of electronic and zero-point Energies -543.784258 Eh
Sum of electronic and thermal Energies -543.774338 Eh
Sum of electronic and thermal Enthalpies -543.773394 Eh
Sum of electronic and thermal Free Energies -543.819808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4548 -2.8742 0.0091 2.9099

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4148 -67.7295 -69.9250 -6.3356 0.0903 -0.0482

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