GENERAL INFO

Title: 000026592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16873
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: -814.393338641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3999 -5.9955 0.0012 9.5239

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9382 -87.3869 -107.4982 -3.3499 0.0103 0.0045

JOB |

Energies

Energy Value Units
SCF Done: -814.393349108 Eh
Zero-point correction 0.196704 Eh
Thermal correction to Energy 0.210465 Eh
Thermal correction to Enthalpy 0.211410 Eh
Thermal correction to Gibbs Free Energy 0.155925 Eh
Sum of electronic and zero-point Energies -814.196645 Eh
Sum of electronic and thermal Energies -814.182884 Eh
Sum of electronic and thermal Enthalpies -814.181940 Eh
Sum of electronic and thermal Free Energies -814.237424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5112 5.8555 0.0012 9.5239

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1582 -87.6631 -107.4986 -2.7144 -0.0098 -0.0040

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