GENERAL INFO

Title: 000201134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 N 3 O 2
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: -814.371713107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2995 2.8349 -0.0649 9.7222

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2851 -92.2229 -107.4648 -3.2858 0.1633 -0.1877

JOB |

Energies

Energy Value Units
SCF Done: -814.371716492 Eh
Zero-point correction 0.196189 Eh
Thermal correction to Energy 0.209724 Eh
Thermal correction to Enthalpy 0.210668 Eh
Thermal correction to Gibbs Free Energy 0.154422 Eh
Sum of electronic and zero-point Energies -814.175528 Eh
Sum of electronic and thermal Energies -814.161993 Eh
Sum of electronic and thermal Enthalpies -814.161048 Eh
Sum of electronic and thermal Free Energies -814.217294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3237 2.7549 0.0042 9.7222

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7608 -92.3312 -107.4683 3.6496 0.0267 0.0122

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