GENERAL INFO

Title: 000134706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -830.676696629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3485 0.9624 1.9029 12.5313

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3873 -95.5174 -100.2387 -1.9273 -7.2039 8.0477

JOB |

Energies

Energy Value Units
SCF Done: -830.676698614 Eh
Zero-point correction 0.195778 Eh
Thermal correction to Energy 0.210869 Eh
Thermal correction to Enthalpy 0.211813 Eh
Thermal correction to Gibbs Free Energy 0.150922 Eh
Sum of electronic and zero-point Energies -830.480921 Eh
Sum of electronic and thermal Energies -830.465830 Eh
Sum of electronic and thermal Enthalpies -830.464886 Eh
Sum of electronic and thermal Free Energies -830.525777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8533 -0.9526 3.9522 12.5310

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7039 -97.4766 -100.9724 -4.1385 12.5458 -7.6298

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