GENERAL INFO

Title: 000136048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69946
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: -548.779524565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8228 0.1250 -0.0001 0.8322

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5340 -66.3915 -79.2090 5.7838 0.0002 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -548.779541480 Eh
Zero-point correction 0.150646 Eh
Thermal correction to Energy 0.159199 Eh
Thermal correction to Enthalpy 0.160144 Eh
Thermal correction to Gibbs Free Energy 0.116888 Eh
Sum of electronic and zero-point Energies -548.628895 Eh
Sum of electronic and thermal Energies -548.620342 Eh
Sum of electronic and thermal Enthalpies -548.619398 Eh
Sum of electronic and thermal Free Energies -548.662653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8265 0.0973 0.0001 0.8322

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1257 -66.7733 -79.2088 -5.6867 0.0003 -0.0003

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