GENERAL INFO

Title: 000064134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 4 O 3
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: -754.641740813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9461 1.6909 -1.7640 2.6203

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1969 -88.6922 -87.2213 -7.0191 6.7098 1.2562

JOB |

Energies

Energy Value Units
SCF Done: -754.641741326 Eh
Zero-point correction 0.188833 Eh
Thermal correction to Energy 0.202460 Eh
Thermal correction to Enthalpy 0.203404 Eh
Thermal correction to Gibbs Free Energy 0.148567 Eh
Sum of electronic and zero-point Energies -754.452908 Eh
Sum of electronic and thermal Energies -754.439281 Eh
Sum of electronic and thermal Enthalpies -754.438337 Eh
Sum of electronic and thermal Free Energies -754.493174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8397 -1.8755 -1.6256 2.6202

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1337 -87.2428 -87.6284 -6.8316 -6.5280 -0.7525

Report data Creative Commons License
This HTML file Creative Commons License