GENERAL INFO

Title: 000299649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N5O
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: -735.650203451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8468 0.6589 0.0169 2.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7538 -104.4778 -92.5006 21.6565 0.0304 -0.0394

JOB |

Energies

Energy Value Units
SCF Done: -735.650226362 Eh
Zero-point correction 0.202258 Eh
Thermal correction to Energy 0.217748 Eh
Thermal correction to Enthalpy 0.218692 Eh
Thermal correction to Gibbs Free Energy 0.159058 Eh
Sum of electronic and zero-point Energies -735.447968 Eh
Sum of electronic and thermal Energies -735.432478 Eh
Sum of electronic and thermal Enthalpies -735.431534 Eh
Sum of electronic and thermal Free Energies -735.491169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8197 -0.7680 0.0105 2.9224

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4935 -106.1641 -92.5004 21.7599 0.0114 -0.0179

Report data Creative Commons License
This HTML file Creative Commons License