GENERAL INFO

Title: 000029542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 5
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: -660.607127763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0438 0.0039 0.0730 1.0464

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6009 -68.7520 -92.8728 0.0151 0.2723 -1.5976

JOB |

Energies

Energy Value Units
SCF Done: -660.607133706 Eh
Zero-point correction 0.203579 Eh
Thermal correction to Energy 0.216964 Eh
Thermal correction to Enthalpy 0.217908 Eh
Thermal correction to Gibbs Free Energy 0.161930 Eh
Sum of electronic and zero-point Energies -660.403555 Eh
Sum of electronic and thermal Energies -660.390170 Eh
Sum of electronic and thermal Enthalpies -660.389226 Eh
Sum of electronic and thermal Free Energies -660.445204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0440 0.0010 0.0717 1.0465

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6570 -68.6461 -92.9772 -0.0028 -0.3110 -0.0016

Report data Creative Commons License
This HTML file Creative Commons License