GENERAL INFO

Title: 000009206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8202
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: -548.793070078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1366 1.2666 0.0001 1.7018

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0026 -76.4445 -78.9553 -3.1446 -0.0003 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -548.793070736 Eh
Zero-point correction 0.149873 Eh
Thermal correction to Energy 0.158399 Eh
Thermal correction to Enthalpy 0.159343 Eh
Thermal correction to Gibbs Free Energy 0.116172 Eh
Sum of electronic and zero-point Energies -548.643198 Eh
Sum of electronic and thermal Energies -548.634672 Eh
Sum of electronic and thermal Enthalpies -548.633728 Eh
Sum of electronic and thermal Free Energies -548.676899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1380 -1.2654 0.0001 1.7018

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0123 -76.4950 -78.9553 -3.0913 0.0004 -0.0001

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