GENERAL INFO

Title: 000100643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81368
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: -543.957336051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7021 -0.5649 0.0032 1.7934

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2892 -66.1593 -73.8365 -13.3991 -0.0225 0.0093

JOB |

Energies

Energy Value Units
SCF Done: -543.957333137 Eh
Zero-point correction 0.141336 Eh
Thermal correction to Energy 0.150916 Eh
Thermal correction to Enthalpy 0.151860 Eh
Thermal correction to Gibbs Free Energy 0.106003 Eh
Sum of electronic and zero-point Energies -543.815997 Eh
Sum of electronic and thermal Energies -543.806417 Eh
Sum of electronic and thermal Enthalpies -543.805473 Eh
Sum of electronic and thermal Free Energies -543.851330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6834 0.6186 0.0032 1.7935

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5260 -66.9552 -73.8368 -12.6778 0.0222 -0.0087

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