GENERAL INFO

Title: 000296545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9N3O2
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: -700.307945245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6510 -0.1274 -0.0791 3.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6542 -79.2302 -88.8173 -13.0074 -0.0956 0.0776

JOB |

Energies

Energy Value Units
SCF Done: -700.307930033 Eh
Zero-point correction 0.179206 Eh
Thermal correction to Energy 0.191815 Eh
Thermal correction to Enthalpy 0.192759 Eh
Thermal correction to Gibbs Free Energy 0.139863 Eh
Sum of electronic and zero-point Energies -700.128724 Eh
Sum of electronic and thermal Energies -700.116115 Eh
Sum of electronic and thermal Enthalpies -700.115171 Eh
Sum of electronic and thermal Free Energies -700.168067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6541 0.0054 -0.0036 3.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8399 -80.1766 -88.8231 -13.1176 -0.0097 -0.0171

Report data Creative Commons License
This HTML file Creative Commons License