GENERAL INFO

Title: 000273621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N4O5
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: -980.918065995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5149 -1.1947 -2.5605 11.8565

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3646 -103.8498 -112.0964 -7.1362 11.2267 -4.2963

JOB |

Energies

Energy Value Units
SCF Done: -980.918086009 Eh
Zero-point correction 0.203942 Eh
Thermal correction to Energy 0.221257 Eh
Thermal correction to Enthalpy 0.222201 Eh
Thermal correction to Gibbs Free Energy 0.157765 Eh
Sum of electronic and zero-point Energies -980.714144 Eh
Sum of electronic and thermal Energies -980.696829 Eh
Sum of electronic and thermal Enthalpies -980.695885 Eh
Sum of electronic and thermal Free Energies -980.760321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4093 3.1955 -0.4281 11.8561

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9381 -111.1643 -103.8861 5.8238 -8.2734 6.3208

Report data Creative Commons License
This HTML file Creative Commons License