GENERAL INFO

Title: 000281896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7N3
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: -548.641851943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3446 0.7365 0.2449 5.4007

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7875 -89.1024 -73.3621 -13.2964 2.9244 7.7706

JOB |

Energies

Energy Value Units
SCF Done: -548.641868514 Eh
Zero-point correction 0.139687 Eh
Thermal correction to Energy 0.152633 Eh
Thermal correction to Enthalpy 0.153577 Eh
Thermal correction to Gibbs Free Energy 0.099657 Eh
Sum of electronic and zero-point Energies -548.502181 Eh
Sum of electronic and thermal Energies -548.489236 Eh
Sum of electronic and thermal Enthalpies -548.488292 Eh
Sum of electronic and thermal Free Energies -548.542211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3787 0.3204 0.3615 5.4003

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7708 -96.5266 -70.4955 -11.0371 0.8320 0.1773

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