GENERAL INFO

Title: 000141040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73673
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: -543.946822613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1796 -1.3042 -0.0001 1.7585

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0604 -60.3235 -73.7157 -12.8254 -0.0018 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -543.946818406 Eh
Zero-point correction 0.141866 Eh
Thermal correction to Energy 0.151042 Eh
Thermal correction to Enthalpy 0.151986 Eh
Thermal correction to Gibbs Free Energy 0.106577 Eh
Sum of electronic and zero-point Energies -543.804953 Eh
Sum of electronic and thermal Energies -543.795777 Eh
Sum of electronic and thermal Enthalpies -543.794833 Eh
Sum of electronic and thermal Free Energies -543.840242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1628 1.3192 0.0001 1.7586

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6652 -60.6873 -73.7155 12.8983 0.0018 0.0000

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