GENERAL INFO

Title: 000266102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166101
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: -548.772915777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1538 5.2775 0.0016 6.1480

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3844 -70.2541 -79.0123 -14.8315 -0.0045 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -548.772905431 Eh
Zero-point correction 0.149318 Eh
Thermal correction to Energy 0.157953 Eh
Thermal correction to Enthalpy 0.158898 Eh
Thermal correction to Gibbs Free Energy 0.115459 Eh
Sum of electronic and zero-point Energies -548.623587 Eh
Sum of electronic and thermal Energies -548.614952 Eh
Sum of electronic and thermal Enthalpies -548.614008 Eh
Sum of electronic and thermal Free Energies -548.657447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0542 5.3357 0.0016 6.1480

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8327 -71.0116 -79.0123 -14.8850 -0.0042 -0.0020

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