GENERAL INFO

Title: 000199040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119030
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: -543.986590495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5226 -0.8445 0.0011 2.6602

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8874 -57.8025 -73.4102 8.4761 0.0047 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -543.986592172 Eh
Zero-point correction 0.142253 Eh
Thermal correction to Energy 0.151852 Eh
Thermal correction to Enthalpy 0.152796 Eh
Thermal correction to Gibbs Free Energy 0.106631 Eh
Sum of electronic and zero-point Energies -543.844339 Eh
Sum of electronic and thermal Energies -543.834740 Eh
Sum of electronic and thermal Enthalpies -543.833796 Eh
Sum of electronic and thermal Free Energies -543.879961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5013 0.9061 0.0011 2.6603

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8802 -58.2223 -73.4103 8.8808 -0.0045 -0.0012

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