GENERAL INFO

Title: 000154198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -910.266385083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9290 -0.7109 5.6068 9.7371

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2971 -111.2381 -120.7579 4.1977 0.5936 4.9528

JOB |

Energies

Energy Value Units
SCF Done: -910.266313417 Eh
Zero-point correction 0.271268 Eh
Thermal correction to Energy 0.291367 Eh
Thermal correction to Enthalpy 0.292311 Eh
Thermal correction to Gibbs Free Energy 0.218686 Eh
Sum of electronic and zero-point Energies -909.995045 Eh
Sum of electronic and thermal Energies -909.974947 Eh
Sum of electronic and thermal Enthalpies -909.974002 Eh
Sum of electronic and thermal Free Energies -910.047628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7892 0.1572 4.1886 9.7376

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0454 -110.8367 -120.0703 3.8631 -0.3055 -4.8385

Report data Creative Commons License
This HTML file Creative Commons License