GENERAL INFO

Title: 000087252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 3 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: -777.828984012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8725 -1.7827 0.0628 1.9858

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2896 -92.5427 -98.1678 -8.1006 0.0636 -0.1264

JOB |

Energies

Energy Value Units
SCF Done: -777.828989584 Eh
Zero-point correction 0.226715 Eh
Thermal correction to Energy 0.242963 Eh
Thermal correction to Enthalpy 0.243907 Eh
Thermal correction to Gibbs Free Energy 0.180510 Eh
Sum of electronic and zero-point Energies -777.602275 Eh
Sum of electronic and thermal Energies -777.586027 Eh
Sum of electronic and thermal Enthalpies -777.585082 Eh
Sum of electronic and thermal Free Energies -777.648480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8690 1.7851 0.0383 1.9858

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6647 -92.5745 -98.1704 -8.4765 -0.0727 0.0785

Report data Creative Commons License
This HTML file Creative Commons License