GENERAL INFO

Title: 000279091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175645
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: -548.758037938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2305 1.1778 0.0005 3.4385

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3001 -57.1386 -79.2059 0.4187 0.0012 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -548.758041396 Eh
Zero-point correction 0.149285 Eh
Thermal correction to Energy 0.157949 Eh
Thermal correction to Enthalpy 0.158894 Eh
Thermal correction to Gibbs Free Energy 0.115666 Eh
Sum of electronic and zero-point Energies -548.608756 Eh
Sum of electronic and thermal Energies -548.600092 Eh
Sum of electronic and thermal Enthalpies -548.599148 Eh
Sum of electronic and thermal Free Energies -548.642375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6409 -2.2022 0.0005 3.4386

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4479 -74.0608 -79.2057 -10.2883 0.0001 0.0011

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