GENERAL INFO

Title: 000285412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N4O3
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: -872.386375713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1453 3.9880 -0.8722 4.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6422 -109.7858 -105.7435 -15.0426 2.7015 -1.0048

JOB |

Energies

Energy Value Units
SCF Done: -872.386351425 Eh
Zero-point correction 0.271973 Eh
Thermal correction to Energy 0.290456 Eh
Thermal correction to Enthalpy 0.291400 Eh
Thermal correction to Gibbs Free Energy 0.223422 Eh
Sum of electronic and zero-point Energies -872.114379 Eh
Sum of electronic and thermal Energies -872.095895 Eh
Sum of electronic and thermal Enthalpies -872.094951 Eh
Sum of electronic and thermal Free Energies -872.162930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0669 -4.0843 -0.5597 4.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7862 -108.7728 -105.9289 -14.5222 -1.6840 1.2261

Report data Creative Commons License
This HTML file Creative Commons License