GENERAL INFO

Title: 000277861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11N3
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: -741.380859897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0096 -0.5840 -4.5641 5.4981

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4025 -106.0337 -112.8529 -2.2216 -3.4876 8.2227

JOB |

Energies

Energy Value Units
SCF Done: -741.380847046 Eh
Zero-point correction 0.218980 Eh
Thermal correction to Energy 0.233388 Eh
Thermal correction to Enthalpy 0.234332 Eh
Thermal correction to Gibbs Free Energy 0.175717 Eh
Sum of electronic and zero-point Energies -741.161867 Eh
Sum of electronic and thermal Energies -741.147459 Eh
Sum of electronic and thermal Enthalpies -741.146515 Eh
Sum of electronic and thermal Free Energies -741.205130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0047 -2.0345 -4.1305 5.4980

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5003 -101.4101 -117.4529 -3.8408 -2.1262 4.8104

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