GENERAL INFO

Title: 000242095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N5O
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: -776.132052920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8024 3.3592 -2.2951 4.4498

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3103 -98.8843 -103.8497 -7.5387 -3.7694 1.9226

JOB |

Energies

Energy Value Units
SCF Done: -776.132112667 Eh
Zero-point correction 0.259427 Eh
Thermal correction to Energy 0.273975 Eh
Thermal correction to Enthalpy 0.274919 Eh
Thermal correction to Gibbs Free Energy 0.216657 Eh
Sum of electronic and zero-point Energies -775.872685 Eh
Sum of electronic and thermal Energies -775.858138 Eh
Sum of electronic and thermal Enthalpies -775.857194 Eh
Sum of electronic and thermal Free Energies -775.915455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8686 -3.7799 -1.4224 4.4500

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6043 -100.4264 -103.1751 -5.7010 4.8969 -2.8200

Report data Creative Commons License
This HTML file Creative Commons License