GENERAL INFO

Title: 000149483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84070
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: -776.587486291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9117 2.6683 -0.0028 3.2824

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9075 -95.6549 -93.6612 -23.8096 -0.0151 -0.0044

JOB |

Energies

Energy Value Units
SCF Done: -776.587495719 Eh
Zero-point correction 0.202194 Eh
Thermal correction to Energy 0.217711 Eh
Thermal correction to Enthalpy 0.218655 Eh
Thermal correction to Gibbs Free Energy 0.158279 Eh
Sum of electronic and zero-point Energies -776.385302 Eh
Sum of electronic and thermal Energies -776.369785 Eh
Sum of electronic and thermal Enthalpies -776.368840 Eh
Sum of electronic and thermal Free Energies -776.429217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8645 2.7015 0.0028 3.2824

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2716 -96.4442 -93.6612 24.0530 -0.0146 0.0042

Report data Creative Commons License
This HTML file Creative Commons License