GENERAL INFO

Title: 000087615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 N 4 O 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: -944.714809113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3108 -2.9623 -0.0611 11.6924

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7831 -123.6769 -107.8378 3.8053 0.0845 -0.1363

JOB |

Energies

Energy Value Units
SCF Done: -944.714813977 Eh
Zero-point correction 0.214494 Eh
Thermal correction to Energy 0.229910 Eh
Thermal correction to Enthalpy 0.230854 Eh
Thermal correction to Gibbs Free Energy 0.169953 Eh
Sum of electronic and zero-point Energies -944.500320 Eh
Sum of electronic and thermal Energies -944.484904 Eh
Sum of electronic and thermal Enthalpies -944.483960 Eh
Sum of electronic and thermal Free Energies -944.544861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2681 -3.1212 -0.0222 11.6924

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3524 -123.8479 -107.8371 4.1501 0.0349 0.0946

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