GENERAL INFO

Title: 000240782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N5O2
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: -850.111403209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8126 8.6339 -0.6631 9.1047

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4002 -109.0439 -104.1850 7.0945 1.7452 -0.1252

JOB |

Energies

Energy Value Units
SCF Done: -850.111370403 Eh
Zero-point correction 0.237614 Eh
Thermal correction to Energy 0.254545 Eh
Thermal correction to Enthalpy 0.255489 Eh
Thermal correction to Gibbs Free Energy 0.190405 Eh
Sum of electronic and zero-point Energies -849.873757 Eh
Sum of electronic and thermal Energies -849.856825 Eh
Sum of electronic and thermal Enthalpies -849.855881 Eh
Sum of electronic and thermal Free Energies -849.920965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2206 -7.4576 -0.1320 9.1043

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0763 -115.5676 -103.9625 -7.4767 -1.0244 -0.8676

Report data Creative Commons License
This HTML file Creative Commons License