GENERAL INFO

Title: 000256534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N6O5
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: -1204.36678806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6295 2.9669 -0.6100 10.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.1238 -135.5457 -134.9716 -12.7715 -9.0019 1.1058

JOB |

Energies

Energy Value Units
SCF Done: -1204.36678659 Eh
Zero-point correction 0.234196 Eh
Thermal correction to Energy 0.253831 Eh
Thermal correction to Enthalpy 0.254775 Eh
Thermal correction to Gibbs Free Energy 0.183831 Eh
Sum of electronic and zero-point Energies -1204.132590 Eh
Sum of electronic and thermal Energies -1204.112956 Eh
Sum of electronic and thermal Enthalpies -1204.112012 Eh
Sum of electronic and thermal Free Energies -1204.182956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6163 -3.0167 -0.5732 10.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.3989 -135.0340 -134.9109 -12.5800 8.5154 -1.2364

Report data Creative Commons License
This HTML file Creative Commons License