GENERAL INFO

Title: 000093736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -776.604559018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7647 2.6510 -0.1068 6.3459

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8768 -89.9240 -93.1845 16.2424 0.1227 -0.5554

JOB |

Energies

Energy Value Units
SCF Done: -776.604559584 Eh
Zero-point correction 0.202275 Eh
Thermal correction to Energy 0.217517 Eh
Thermal correction to Enthalpy 0.218462 Eh
Thermal correction to Gibbs Free Energy 0.159016 Eh
Sum of electronic and zero-point Energies -776.402284 Eh
Sum of electronic and thermal Energies -776.387042 Eh
Sum of electronic and thermal Enthalpies -776.386098 Eh
Sum of electronic and thermal Free Energies -776.445544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8168 -2.5372 -0.0031 6.3460

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8605 -90.8009 -93.1868 16.1083 -0.0397 0.0652

Report data Creative Commons License
This HTML file Creative Commons License