GENERAL INFO

Title: 000015962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 N 3 O 1
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: -816.612379886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0033 -9.4705 -0.0639 9.4708

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2180 -124.7333 -114.0892 -0.0120 0.0004 -1.6703

JOB |

Energies

Energy Value Units
SCF Done: -816.612401726 Eh
Zero-point correction 0.225998 Eh
Thermal correction to Energy 0.240794 Eh
Thermal correction to Enthalpy 0.241739 Eh
Thermal correction to Gibbs Free Energy 0.182117 Eh
Sum of electronic and zero-point Energies -816.386403 Eh
Sum of electronic and thermal Energies -816.371607 Eh
Sum of electronic and thermal Enthalpies -816.370663 Eh
Sum of electronic and thermal Free Energies -816.430285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -9.4194 0.9868 9.4709

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2169 -124.2522 -114.6344 -0.0003 0.0013 3.2375

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