GENERAL INFO

Title: 000135744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 N 3
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: -548.754925367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4726 1.3863 0.0030 2.0225

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1957 -62.2574 -79.0687 7.6826 0.0108 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -548.754924814 Eh
Zero-point correction 0.146951 Eh
Thermal correction to Energy 0.156209 Eh
Thermal correction to Enthalpy 0.157154 Eh
Thermal correction to Gibbs Free Energy 0.111800 Eh
Sum of electronic and zero-point Energies -548.607973 Eh
Sum of electronic and thermal Energies -548.598715 Eh
Sum of electronic and thermal Enthalpies -548.597771 Eh
Sum of electronic and thermal Free Energies -548.643125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4797 1.3787 0.0030 2.0225

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3012 -62.3523 -79.0687 7.8596 0.0106 -0.0031

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