GENERAL INFO

Title: 000279459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N4O3
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: -754.524086965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8169 -4.5954 0.0011 11.7526

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1568 -84.1007 -86.9893 -11.1719 0.0080 -0.0036

JOB |

Energies

Energy Value Units
SCF Done: -754.524090164 Eh
Zero-point correction 0.187364 Eh
Thermal correction to Energy 0.201420 Eh
Thermal correction to Enthalpy 0.202364 Eh
Thermal correction to Gibbs Free Energy 0.145537 Eh
Sum of electronic and zero-point Energies -754.336726 Eh
Sum of electronic and thermal Energies -754.322671 Eh
Sum of electronic and thermal Enthalpies -754.321726 Eh
Sum of electronic and thermal Free Energies -754.378553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8731 4.4607 0.0011 11.7525

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3044 -84.4067 -86.9892 -10.9178 -0.0082 0.0036

Report data Creative Commons License
This HTML file Creative Commons License