GENERAL INFO

Title: 000178152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -620.018699731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6395 1.3740 0.3166 1.5482

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7780 -68.4864 -87.0423 8.2011 -1.5562 -0.7947

JOB |

Energies

Energy Value Units
SCF Done: -620.018698531 Eh
Zero-point correction 0.150199 Eh
Thermal correction to Energy 0.159769 Eh
Thermal correction to Enthalpy 0.160713 Eh
Thermal correction to Gibbs Free Energy 0.114364 Eh
Sum of electronic and zero-point Energies -619.868500 Eh
Sum of electronic and thermal Energies -619.858930 Eh
Sum of electronic and thermal Enthalpies -619.857986 Eh
Sum of electronic and thermal Free Energies -619.904335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6320 1.3721 -0.3387 1.5482

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7241 -68.5605 -87.0548 -8.4434 -1.3592 0.5468

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