GENERAL INFO

Title: 000149284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 4 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: -755.565284080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7592 -0.8126 -0.0570 1.9386

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5385 -90.6330 -95.8297 28.0087 -0.0563 -0.5754

JOB |

Energies

Energy Value Units
SCF Done: -755.565291592 Eh
Zero-point correction 0.195422 Eh
Thermal correction to Energy 0.209545 Eh
Thermal correction to Enthalpy 0.210489 Eh
Thermal correction to Gibbs Free Energy 0.153389 Eh
Sum of electronic and zero-point Energies -755.369870 Eh
Sum of electronic and thermal Energies -755.355747 Eh
Sum of electronic and thermal Enthalpies -755.354802 Eh
Sum of electronic and thermal Free Energies -755.411902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7721 0.7860 -0.0128 1.9387

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7863 -89.7374 -95.8330 27.9934 0.0391 -0.0058

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