GENERAL INFO

Title: 000164846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -581.994290711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8624 3.7761 -0.0667 4.2109

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2475 -67.1014 -77.2751 4.9462 -0.0375 0.0250

JOB |

Energies

Energy Value Units
SCF Done: -581.994294596 Eh
Zero-point correction 0.145407 Eh
Thermal correction to Energy 0.156142 Eh
Thermal correction to Enthalpy 0.157087 Eh
Thermal correction to Gibbs Free Energy 0.108546 Eh
Sum of electronic and zero-point Energies -581.848888 Eh
Sum of electronic and thermal Energies -581.838152 Eh
Sum of electronic and thermal Enthalpies -581.837208 Eh
Sum of electronic and thermal Free Energies -581.885749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7719 3.8200 0.0029 4.2109

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9744 -67.8185 -77.2734 -5.2116 -0.0027 0.0083

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